2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid

• ChemBase ID: 122765
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(c2c([nH]c(=O)n1)CCCC2)C(=O)O
• Canonical SMILES: O=c1[nH]c2CCCCc2c(n1)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
• InChIKey: STARWXDKVTUOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-4-carboxylic acid
• Synonyms: 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid

Database IDs

• PubChem SID: 162217118
• PubChem CID: 3013978

CALCULATED PROPERTIES

• Acid pKa: 3.0574546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.739692
• LogD (pH = 7.4): -2.7974606
• Log P: 0.6702512
• Molar Refractivity: 48.8492 cm^3
• Polarizability: 18.161192 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-5154

Tautomers