3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanoic acid

• ChemBase ID: 123818
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C13H16N2O3/c1-8-6-10-11(15(3)13(18)14(10)2)7-9(8)4-5-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
• InChIKey: UAKHWKDRILIAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)propanoic acid
• Synonyms: 3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)propanoic acid

Database IDs

• PubChem SID: 162218171
• PubChem CID: 37912428

CALCULATED PROPERTIES

• Acid pKa: 4.2132454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52498853
• LogD (pH = 7.4): -1.1932539
• Log P: 1.8311465
• Molar Refractivity: 67.1764 cm^3
• Polarizability: 25.273857 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true