2-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 124182
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H13N3O4/c16-10-7-15(6-5-13-10)12(19)14-9-4-2-1-3-8(9)11(17)18/h1-4H,5-7H2,(H,13,16)(H,14,19)(H,17,18)
• InChIKey: NTLCRYDYCLNBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 2-(3-oxopiperazine-1-carbonylamino)benzoic acid
• Synonyms: 2-(3-oxopiperazine-1-carboxamido)benzoic acid

Database IDs

• PubChem SID: 162218535
• PubChem CID: 49651986

CALCULATED PROPERTIES

• Acid pKa: 3.5305083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6067882
• LogD (pH = 7.4): -3.0105112
• Log P: 0.3555375
• Molar Refractivity: 67.4818 cm^3
• Polarizability: 24.799858 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true