AB51886
55837-20-2 | Halofuginone
Manufacturer: A2B Chem
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CatalogNumber
AB51886
ChemicalName
Halofuginone
CasNumber
55837-20-2
MolecularFormula
C16H17BrClN3O3
MolecularWeight
414.6815
MdlNumber
MFCD09834143
Smiles
O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@H]1NCCC[C@@H]1O
Complexity
533
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
HeavyAtomCount
24
HydrogenBondAcceptorCount
5
HydrogenBondDonorCount
2
RotatableBondCount
4
Xlogp3
1.4
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CatalogNumber: AB51886
ChemicalName: Halofuginone
CasNumber: 55837-20-2
MolecularFormula: C16H17BrClN3O3
MolecularWeight: 414.6815
MdlNumber: MFCD09834143
Smiles: O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@H]1NCCC[C@@H]1O
Complexity: 533
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 24
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 2
RotatableBondCount: 4
Xlogp3: 1.4
CatalogNumber:
AB51886
ChemicalName:
Halofuginone
CasNumber:
55837-20-2
MolecularFormula:
C16H17BrClN3O3
MolecularWeight:
414.6815
MdlNumber:
MFCD09834143
Smiles:
O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@H]1NCCC[C@@H]1O
Complexity:
533
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
24
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
2
RotatableBondCount:
4
Xlogp3:
1.4
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OB(O)O.OCCN(CCO)CCO
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OB(O)O.OCCN(CCO)CCO
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AB51888
ChemicalName: Itacitinib
CasNumber: 1334298-90-6
MolecularFormula: C26H23F4N9O
MolecularWeight: 553.5141
MdlNumber: MFCD28579595
Smiles: N#CCC1(CN(C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2
Complexity: 977
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 40
HydrogenBondAcceptorCount: 11
HydrogenBondDonorCount: 1
RotatableBondCount: 5
Xlogp3: 1.6
CatalogNumber:
AB51888
ChemicalName:
Itacitinib
CasNumber:
1334298-90-6
MolecularFormula:
C26H23F4N9O
MolecularWeight:
553.5141
MdlNumber:
MFCD28579595
Smiles:
N#CCC1(CN(C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2
Complexity:
977
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
40
HydrogenBondAcceptorCount:
11
HydrogenBondDonorCount:
1
RotatableBondCount:
5
Xlogp3:
1.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCCCCCCCCCCCCCC(=O)N(C)C
Complexity: 214
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 6.3
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCCCCCCCCCCCC(=O)N(C)C
Complexity:
214
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
6.3