{[4-(aminomethyl)phenyl]carbamoyl}formic acid

• ChemBase ID: 2159
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: NCc1ccc(NC(=O)C(=O)O)cc1
• Canonical SMILES: NCc1ccc(cc1)NC(=O)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
• InChIKey: RKILOCCSAVHHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(aminomethyl)phenyl]carbamoyl}formic acid
• IUPAC Traditional name: {[4-(aminomethyl)phenyl]carbamoyl}formic acid
• Synonyms: [[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,

Database IDs

• PubChem SID: 160965613; 46506318
• PubChem CID: 449125

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5204194
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9666795
• LogD (pH = 7.4): -1.9697326
• Log P: -1.9665155
• Molar Refractivity: 51.1893 cm^3
• Polarizability: 19.125965 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.93
• LOG S: -2.4
• Solubility (Water): 7.70e-01 g/l

DETAILS

DrugBank - DB02420

Drug information: experimental