chempirical

3-(1H-Imidazol-1-yl)benzoic acid

C10H8N2O2CAS 108035-47-8188.19 g/mol

Open in Covalent MOL file
NNOOH
Carboxylic acid

Properties

Molecular formula
C10H8N2O2
Molar mass
188.19 g/mol
Exact mass
188.0586 Da
logP
1.57Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
108035-47-8
SMILES
C1=CC(=CC(=C1)N2C=CN=C2)C(=O)O
InChIKey
WXHAKCASYYCJED-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,(H,13,14)

Weigh it out

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Work with 3-(1H-Imidazol-1-yl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isophthalic acid121-91-551 % similar 1-[4-(1H-Imidazol-1-yl)phenyl]ethanone10041-06-245 % similar 3-Fluorobenzoic acid455-38-945 % similar 3-Chlorobenzoic acid535-80-845 % similar 3-Bromobenzoic acid585-76-245 % similar 3-Hydroxybenzoic acid99-06-945 % similar 3,3′-Dithiobis[benzoic acid]1227-49-244 % similar 3-Mercaptobenzoic acid4869-59-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-6 4-(1H-Imidazol-2-yl)benzoic Acid108035-45-6 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-2 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-5 3-(4-Hydroxyphenyl)-2(1H)-pyrazinone126247-63-0 N-(4-Aminophenyl)maleimide29753-26-2 M-Xylylene diisocyanate3634-83-1 2-Methyl-6-nitroquinoline613-30-9

Elsewhere

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