AB72222
499-05-8 | Comanic acid
Manufacturer: A2B Chem
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CatalogNumber
AB72222
ChemicalName
Comanic acid
CasNumber
499-05-8
MolecularFormula
C6H4O4
MolecularWeight
140.0936
MdlNumber
MFCD00059958
Smiles
O=c1ccoc(c1)C(=O)O
Complexity
236
Covalently-bondedUnitCount
1
HeavyAtomCount
10
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
1
RotatableBondCount
1
Xlogp3
-0.1
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CatalogNumber: AB72222
ChemicalName: Comanic acid
CasNumber: 499-05-8
MolecularFormula: C6H4O4
MolecularWeight: 140.0936
MdlNumber: MFCD00059958
Smiles: O=c1ccoc(c1)C(=O)O
Complexity: 236
Covalently-bondedUnitCount: 1
HeavyAtomCount: 10
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 1
Xlogp3: -0.1
CatalogNumber:
AB72222
ChemicalName:
Comanic acid
CasNumber:
499-05-8
MolecularFormula:
C6H4O4
MolecularWeight:
140.0936
MdlNumber:
MFCD00059958
Smiles:
O=c1ccoc(c1)C(=O)O
Complexity:
236
Covalently-bondedUnitCount:
1
HeavyAtomCount:
10
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
1
Xlogp3:
-0.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AB72224
ChemicalName: 4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol
CasNumber: 458-35-5
MolecularFormula: C10H12O3
MolecularWeight: 180.2005
MdlNumber: MFCD00002922
Smiles: OC/C=C/c1ccc(c(c1)OC)O
Complexity: 168
Covalently-bondedUnitCount: 1
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 2
RotatableBondCount: 3
Xlogp3: 1.4
CatalogNumber:
AB72224
ChemicalName:
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol
CasNumber:
458-35-5
MolecularFormula:
C10H12O3
MolecularWeight:
180.2005
MdlNumber:
MFCD00002922
Smiles:
OC/C=C/c1ccc(c(c1)OC)O
Complexity:
168
Covalently-bondedUnitCount:
1
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
2
RotatableBondCount:
3
Xlogp3:
1.4
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC/[N+](=C/1C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)c2ccc(cc2)N(CC)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC/[N+](=C/1C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)c2ccc(cc2)N(CC)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__