AB51888
1334298-90-6 | Itacitinib
Manufacturer: A2B Chem
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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
HeavyAtomCount
40
HydrogenBondAcceptorCount
11
HydrogenBondDonorCount
1
RotatableBondCount
5
Xlogp3
1.6
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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
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
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: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 6.3
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCCCCCCCCCCCC(=O)N(C)C
Complexity:
214
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
6.3
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC1CCC(CC1)C(C1CCC(CC1)O)(C)C
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC1CCC(CC1)C(C1CCC(CC1)O)(C)C
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AB51891
ChemicalName: 1-(2-Ethylphenyl)ethanone
CasNumber: 2142-64-5
MolecularFormula: C10H12O
MolecularWeight: 148.2017
MdlNumber: MFCD00026952
Smiles: CCc1ccccc1C(=O)C
Complexity: 140
Covalently-bondedUnitCount: 1
HeavyAtomCount: 11
HydrogenBondAcceptorCount: 1
HydrogenBondDonorCount: __
RotatableBondCount: 2
Xlogp3: 2.4
CatalogNumber:
AB51891
ChemicalName:
1-(2-Ethylphenyl)ethanone
CasNumber:
2142-64-5
MolecularFormula:
C10H12O
MolecularWeight:
148.2017
MdlNumber:
MFCD00026952
Smiles:
CCc1ccccc1C(=O)C
Complexity:
140
Covalently-bondedUnitCount:
1
HeavyAtomCount:
11
HydrogenBondAcceptorCount:
1
HydrogenBondDonorCount:
__
RotatableBondCount:
2
Xlogp3:
2.4