AI50881
477600-75-2 | Tofacitinib
Manufacturer: A2B Chem
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CatalogNumber
AI50881
ChemicalName
Tofacitinib
CasNumber
477600-75-2
MolecularFormula
C16H20N6O
MolecularWeight
312.3696
MdlNumber
MFCD11035919
Smiles
N#CCC(=O)N1CCC([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C
Complexity
488
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
HeavyAtomCount
23
HydrogenBondAcceptorCount
5
HydrogenBondDonorCount
1
RotatableBondCount
3
Xlogp3
1.5
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CatalogNumber: AI50881
ChemicalName: Tofacitinib
CasNumber: 477600-75-2
MolecularFormula: C16H20N6O
MolecularWeight: 312.3696
MdlNumber: MFCD11035919
Smiles: N#CCC(=O)N1CCC([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C
Complexity: 488
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 23
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 1
RotatableBondCount: 3
Xlogp3: 1.5
CatalogNumber:
AI50881
ChemicalName:
Tofacitinib
CasNumber:
477600-75-2
MolecularFormula:
C16H20N6O
MolecularWeight:
312.3696
MdlNumber:
MFCD11035919
Smiles:
N#CCC(=O)N1CCC([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C
Complexity:
488
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
23
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
1
RotatableBondCount:
3
Xlogp3:
1.5
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Cc1nn(c(c1)C)Cc1cnc(s1)Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Cc1nn(c(c1)C)Cc1cnc(s1)Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OCCOCCOCCOCCOCCOCCOCCOCCOCc1ccccc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OCCOCCOCCOCCOCCOCCOCCOCCOCc1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: COCCOCCOCCOC(=O)ON1C(=O)CCC1=O
Complexity: 343
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: -0.8
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
COCCOCCOCCOC(=O)ON1C(=O)CCC1=O
Complexity:
343
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
-0.8