4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid

• ChemBase ID: 5786
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c1cccc2c1c1c(n(c2=O)CCCC(=O)O)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)CCCn1c2c3ccccc3C(=O)c2c2c(c1=O)cccc2
• InChI: InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
• InChIKey: AHIJTWCJGCWHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid
• IUPAC Traditional name: 4-{5,11-dioxoindeno[1,2-c]isoquinolin-6-yl}butanoic acid
• Synonyms: 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE

Database IDs

• PubChem SID: 99444630; 160969213
• PubChem CID: 5288720

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7271097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34893328
• LogD (pH = 7.4): -1.1727993
• Log P: 2.121548
• Molar Refractivity: 93.3129 cm^3
• Polarizability: 34.650684 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -4.24
• Solubility (Water): 1.92e-02 g/l

DETAILS

DrugBank - DB08159

Drug information: experimental