AG81129
61859-84-5 | 2-Propenoic acid, 3-(3-pyridinyl)-, methyl ester
Manufacturer: A2B Chem
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CatalogNumber
AG81129
ChemicalName
2-Propenoic acid, 3-(3-pyridinyl)-, methyl ester
CasNumber
61859-84-5
MolecularFormula
C9H9NO2
MolecularWeight
163.17326
MdlNumber
MFCD00970044
Smiles
COC(=O)/C=C/c1cccnc1
NscNumber
84238
Complexity
177
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
12
HydrogenBondAcceptorCount
3
RotatableBondCount
3
Xlogp3
1.1
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CatalogNumber: AG81129
ChemicalName: 2-Propenoic acid, 3-(3-pyridinyl)-, methyl ester
CasNumber: 61859-84-5
MolecularFormula: C9H9NO2
MolecularWeight: 163.17326
MdlNumber: MFCD00970044
Smiles: COC(=O)/C=C/c1cccnc1
NscNumber: 84238
Complexity: 177
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 12
HydrogenBondAcceptorCount: 3
RotatableBondCount: 3
Xlogp3: 1.1
CatalogNumber:
AG81129
ChemicalName:
2-Propenoic acid, 3-(3-pyridinyl)-, methyl ester
CasNumber:
61859-84-5
MolecularFormula:
C9H9NO2
MolecularWeight:
163.17326
MdlNumber:
MFCD00970044
Smiles:
COC(=O)/C=C/c1cccnc1
NscNumber:
84238
Complexity:
177
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
12
HydrogenBondAcceptorCount:
3
RotatableBondCount:
3
Xlogp3:
1.1
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Smiles: CCC1C2CC3C4C5(CC(C2C5=O)N3C1O)C6=CC=CC=C6N4C
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Smiles:
CCC1C2CC3C4C5(CC(C2C5=O)N3C1O)C6=CC=CC=C6N4C
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Smiles: CC[C@H]1C2C[C@@H]3N([C@@H]1O)[C@@H]1C2[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)C2([C@H]3N(C)c3c2cccc3)C1
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HydrogenBondAcceptorCount: __
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Smiles:
CC[C@H]1C2C[C@@H]3N([C@@H]1O)[C@@H]1C2[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)C2([C@H]3N(C)c3c2cccc3)C1
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
Xlogp3:
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Smiles: [O-][n+]1ccc2c3c1ccc(=O)n3c1c2cccc1
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
[O-][n+]1ccc2c3c1ccc(=O)n3c1c2cccc1
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
Xlogp3:
__