AE04054
77-95-2 | D-(-)-Quinic acid
Manufacturer: A2B Chem
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CatalogNumber
AE04054
ChemicalName
D-(-)-Quinic acid
CasNumber
77-95-2
MolecularFormula
C7H12O6
MolecularWeight
192.16658000000004
MdlNumber
MFCD00003864
Smiles
O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O
Complexity
203
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
HeavyAtomCount
13
HydrogenBondAcceptorCount
6
HydrogenBondDonorCount
5
RotatableBondCount
1
Xlogp3
-2.4
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CatalogNumber: AE04054
ChemicalName: D-(-)-Quinic acid
CasNumber: 77-95-2
MolecularFormula: C7H12O6
MolecularWeight: 192.16658000000004
MdlNumber: MFCD00003864
Smiles: O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O
Complexity: 203
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: 5
RotatableBondCount: 1
Xlogp3: -2.4
CatalogNumber:
AE04054
ChemicalName:
D-(-)-Quinic acid
CasNumber:
77-95-2
MolecularFormula:
C7H12O6
MolecularWeight:
192.16658000000004
MdlNumber:
MFCD00003864
Smiles:
O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O
Complexity:
203
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
5
RotatableBondCount:
1
Xlogp3:
-2.4
CatalogNumber: __
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Smiles: CCC(=O)c1ccc(c(c1OC)C)OC
Complexity: __
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Smiles:
CCC(=O)c1ccc(c(c1OC)C)OC
Complexity:
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Smiles: COCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)C)C
Complexity: __
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Smiles:
COCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)C)C
Complexity:
__
Covalently-bondedUnitCount:
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DefinedAtomStereocenterCount:
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HeavyAtomCount:
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HydrogenBondAcceptorCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
__
Xlogp3:
__
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Smiles: CNc1ccc(cc1C(=O)O)C(=O)O
Complexity: __
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DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CNc1ccc(cc1C(=O)O)C(=O)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__