2-[(cyclopropylcarbamoyl)amino]benzoic acid

• ChemBase ID: 121343
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(c(NC(=O)NC2CC2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)NC1CC1
• InChI: InChI=1S/C11H12N2O3/c14-10(15)8-3-1-2-4-9(8)13-11(16)12-7-5-6-7/h1-4,7H,5-6H2,(H,14,15)(H2,12,13,16)
• InChIKey: QYKRKNFHJXAWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(cyclopropylcarbamoyl)amino]benzoic acid
• Synonyms: 2-(3-cyclopropylureido)benzoic acid

Database IDs

• PubChem SID: 162215696
• PubChem CID: 39732848

CALCULATED PROPERTIES

• Acid pKa: 3.5310931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.08752874
• LogD (pH = 7.4): -1.4916307
• Log P: 1.8742342
• Molar Refractivity: 58.9618 cm^3
• Polarizability: 21.677027 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-10925

Rotamers