2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid

• ChemBase ID: 181550
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1(cc(c2cc(C(=O)O)c(cc2)N)ccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
• InChIKey: IIQLVLWFQUUZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid
• IUPAC Traditional name: 2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid

Database IDs

• PubChem SID: 164237460
• PubChem CID: 16475

CALCULATED PROPERTIES

• Acid pKa: 4.4655223
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7364305
• LogD (pH = 7.4): -2.7829597
• Log P: 2.577785
• Molar Refractivity: 75.1074 cm^3
• Polarizability: 28.202211 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds