2-{[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}benzoic acid

• ChemBase ID: 74551
• Molecular Formular: C12H9N3O5
• Molecular Mass: 275.21696
• Monoisotopic Mass: 275.0542204
• SMILES: N1C(=O)C(=CNc2c(cccc2)C(=O)O)C(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(=CNc2ccccc2C(=O)O)C(=O)N1
• InChI: InChI=1S/C12H9N3O5/c16-9-7(10(17)15-12(20)14-9)5-13-8-4-2-1-3-6(8)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)
• InChIKey: JTKHUIVPXZCMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}benzoic acid
• Synonyms: 2-(((2,4,6-trioxo-3,5-diazaperhydroinylidene)methyl)amino)benzoic acid

Database IDs

• MDL Number: MFCD00245611
• PubChem SID: 162039470
• PubChem CID: 5702772

CALCULATED PROPERTIES

• Acid pKa: 3.9430177
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2346005
• LogD (pH = 7.4): -3.001991
• Log P: 0.3317369
• Molar Refractivity: 67.5771 cm^3
• Polarizability: 24.71403 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true