AF68023
336113-53-2 | Ispinesib
Manufacturer: A2B Chem
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CatalogNumber
AF68023
ChemicalName
Ispinesib
CasNumber
336113-53-2
MolecularFormula
C30H33ClN4O2
MolecularWeight
517.06162
MdlNumber
MFCD22628831
Smiles
NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C
Complexity
803
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
37
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
1
RotatableBondCount
9
Xlogp3
5.3
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CatalogNumber: AF68023
ChemicalName: Ispinesib
CasNumber: 336113-53-2
MolecularFormula: C30H33ClN4O2
MolecularWeight: 517.06162
MdlNumber: MFCD22628831
Smiles: NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C
Complexity: 803
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 37
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 9
Xlogp3: 5.3
CatalogNumber:
AF68023
ChemicalName:
Ispinesib
CasNumber:
336113-53-2
MolecularFormula:
C30H33ClN4O2
MolecularWeight:
517.06162
MdlNumber:
MFCD22628831
Smiles:
NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C
Complexity:
803
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
37
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
9
Xlogp3:
5.3
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: NCCO/N=C/1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C.Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
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Smiles:
NCCO/N=C/1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C.Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Cc1cc(c(n1c1ccccc1)C)/C=c\1/sc2n(c1=O)c1c(n2)cccc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Cc1cc(c(n1c1ccccc1)C)/C=c\1/sc2n(c1=O)c1c(n2)cccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(CNc1cc(Br)c(c(c1)Br)C)N/N=C/c1cc(ccc1O)[N+](=O)[O-]
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(CNc1cc(Br)c(c(c1)Br)C)N/N=C/c1cc(ccc1O)[N+](=O)[O-]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__