4,4',4''-Nitrilotribenzoic acid

C21H15NO6CAS 118996-38-6377.35 g/mol

Open in Covalent MOL file
OHONOOHOOH
Carboxylic acidTertiary amine

Properties

Molecular formula
C21H15NO6
Molar mass
377.35 g/mol
Exact mass
377.0899 Da
logP
4.25Crippen estimate
Polar surface area
115.1 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
118996-38-6
SMILES
C1=CC(=CC=C1C(=O)O)N(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChIKey
VEBUOOBGPZWCFE-UHFFFAOYSA-N
InChI
InChI=1S/C21H15NO6/c23-19(24)13-1-7-16(8-2-13)22(17-9-3-14(4-10-17)20(25)26)18-11-5-15(6-12-18)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)

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Work with 4,4',4''-Nitrilotribenzoic 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

4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]1239602-35-788 % similar Terephthalic acid100-21-071 % similar 4-(Dimethylamino)benzoic acid619-84-167 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-663 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-463 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-263 % similar 4-(1-Pyrrolidinyl)benzoic acid22090-27-362 % similar 4-Chlorobenzoic acid74-11-362 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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