3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoic acid

• ChemBase ID: 214060
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H14N2O4/c21-16-15-9-11-4-1-2-5-13(11)10-19(15)18(24)20(16)14-7-3-6-12(8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23)/t15-/m0/s1
• InChIKey: HGNCZWIESFNTCT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoic acid

Database IDs

• PubChem SID: 164269970
• PubChem CID: 7096768

CALCULATED PROPERTIES

• Acid pKa: 3.8879757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6717038
• LogD (pH = 7.4): -0.9307718
• Log P: 2.288991
• Molar Refractivity: 85.5408 cm^3
• Polarizability: 32.425488 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds