AB47728
4607-41-4 | 3-(3-Hydroxyphenyl)-2-oxopropanoic acid
Manufacturer: A2B Chem
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CatalogNumber
AB47728
ChemicalName
3-(3-Hydroxyphenyl)-2-oxopropanoic acid
CasNumber
4607-41-4
MolecularFormula
C9H8O4
MolecularWeight
180.1574
MdlNumber
MFCD09742286
Smiles
Oc1cccc(c1)CC(=O)C(=O)O
Complexity
212
Covalently-bondedUnitCount
1
HeavyAtomCount
13
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
2
RotatableBondCount
3
Xlogp3
0.7
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CatalogNumber: AB47728
ChemicalName: 3-(3-Hydroxyphenyl)-2-oxopropanoic acid
CasNumber: 4607-41-4
MolecularFormula: C9H8O4
MolecularWeight: 180.1574
MdlNumber: MFCD09742286
Smiles: Oc1cccc(c1)CC(=O)C(=O)O
Complexity: 212
Covalently-bondedUnitCount: 1
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 2
RotatableBondCount: 3
Xlogp3: 0.7
CatalogNumber:
AB47728
ChemicalName:
3-(3-Hydroxyphenyl)-2-oxopropanoic acid
CasNumber:
4607-41-4
MolecularFormula:
C9H8O4
MolecularWeight:
180.1574
MdlNumber:
MFCD09742286
Smiles:
Oc1cccc(c1)CC(=O)C(=O)O
Complexity:
212
Covalently-bondedUnitCount:
1
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
2
RotatableBondCount:
3
Xlogp3:
0.7
CatalogNumber: AB47729
ChemicalName: 4-(Trifluoromethyl)phthalic acid
CasNumber: 835-58-5
MolecularFormula: C9H5F3O4
MolecularWeight: 234.1288
MdlNumber: MFCD00671572
Smiles: OC(=O)c1cc(ccc1C(=O)O)C(F)(F)F
Complexity: 300
Covalently-bondedUnitCount: 1
HeavyAtomCount: 16
HydrogenBondAcceptorCount: 7
HydrogenBondDonorCount: 2
RotatableBondCount: 2
Xlogp3: 1.9
CatalogNumber:
AB47729
ChemicalName:
4-(Trifluoromethyl)phthalic acid
CasNumber:
835-58-5
MolecularFormula:
C9H5F3O4
MolecularWeight:
234.1288
MdlNumber:
MFCD00671572
Smiles:
OC(=O)c1cc(ccc1C(=O)O)C(F)(F)F
Complexity:
300
Covalently-bondedUnitCount:
1
HeavyAtomCount:
16
HydrogenBondAcceptorCount:
7
HydrogenBondDonorCount:
2
RotatableBondCount:
2
Xlogp3:
1.9
CatalogNumber: AB47730
ChemicalName: 5-Bromo-2-(trifluoromethyl)pyrimidine
CasNumber: 799557-86-1
MolecularFormula: C5H2BrF3N2
MolecularWeight: 226.982
MdlNumber: MFCD09754046
Smiles: FC(c1ncc(cn1)Br)(F)F
Complexity: 130
Covalently-bondedUnitCount: 1
HeavyAtomCount: 11
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 1.8
CatalogNumber:
AB47730
ChemicalName:
5-Bromo-2-(trifluoromethyl)pyrimidine
CasNumber:
799557-86-1
MolecularFormula:
C5H2BrF3N2
MolecularWeight:
226.982
MdlNumber:
MFCD09754046
Smiles:
FC(c1ncc(cn1)Br)(F)F
Complexity:
130
Covalently-bondedUnitCount:
1
HeavyAtomCount:
11
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
1.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CN(CCN(C)C)C
Complexity: 42.5
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 0.3
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CN(CCN(C)C)C
Complexity:
42.5
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
0.3