3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 121621
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: [nH]1c(=O)c2c(nc1SCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCSc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H10N2O3S/c14-9(15)5-6-17-11-12-8-4-2-1-3-7(8)10(16)13-11/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
• InChIKey: JXTBIXJKHMVXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-((4-oxo-3,4-dihydroquinazolin-2-yl)thio)propanoic acid

Database IDs

• PubChem SID: 162215974
• PubChem CID: 667294

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.17416719
• LogD (pH = 7.4): -1.6039273
• Log P: 1.5945867
• Molar Refractivity: 66.1424 cm^3
• Polarizability: 24.17228 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5807781
• H Acceptors: 4