AI13758
1212421-96-9 | (2S)-2-(1,3-Dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
Manufacturer: A2B Chem
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CatalogNumber
AI13758
ChemicalName
(2S)-2-(1,3-Dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
CasNumber
1212421-96-9
MolecularFormula
C12H12N2O4
MolecularWeight
248.2347
MdlNumber
MFCD11108870
Smiles
CC([C@H](N1C(=O)c2c(C1=O)cncc2)C(=O)O)C
Complexity
394
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
18
HydrogenBondAcceptorCount
5
HydrogenBondDonorCount
1
RotatableBondCount
3
Xlogp3
0.8
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CatalogNumber: AI13758
ChemicalName: (2S)-2-(1,3-Dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
CasNumber: 1212421-96-9
MolecularFormula: C12H12N2O4
MolecularWeight: 248.2347
MdlNumber: MFCD11108870
Smiles: CC([C@H](N1C(=O)c2c(C1=O)cncc2)C(=O)O)C
Complexity: 394
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 18
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 1
RotatableBondCount: 3
Xlogp3: 0.8
CatalogNumber:
AI13758
ChemicalName:
(2S)-2-(1,3-Dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
CasNumber:
1212421-96-9
MolecularFormula:
C12H12N2O4
MolecularWeight:
248.2347
MdlNumber:
MFCD11108870
Smiles:
CC([C@H](N1C(=O)c2c(C1=O)cncc2)C(=O)O)C
Complexity:
394
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
18
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
1
RotatableBondCount:
3
Xlogp3:
0.8
CatalogNumber: __
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Smiles: CC1CN(CC(O1)C)CC2CCCCN2.C(=O)(C(=O)O)O
Complexity: __
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Smiles:
CC1CN(CC(O1)C)CC2CCCCN2.C(=O)(C(=O)O)O
Complexity:
__
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__
DefinedAtomStereocenterCount:
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RotatableBondCount:
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Smiles: CN/C(=N/c1ccccc1)/SCc1ccccc1.Cl
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Xlogp3: __
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__
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CasNumber:
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MolecularFormula:
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MolecularWeight:
__
MdlNumber:
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Smiles:
CN/C(=N/c1ccccc1)/SCc1ccccc1.Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
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MolecularFormula: __
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Smiles: OC(=O)C(=O)O.C[C@@H]1O[C@H](C)CN(C1)CC1CCCCCN1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC(=O)C(=O)O.C[C@@H]1O[C@H](C)CN(C1)CC1CCCCCN1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__