2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid

• ChemBase ID: 4765
• Molecular Formular: C12H9IN2O4
• Molecular Mass: 372.11533
• Monoisotopic Mass: 371.96070478
• SMILES: c1cc(c2c(c1)c(c(nc2)C(=O)NCC(=O)O)O)I
• Canonical SMILES: Oc1c(ncc2c1cccc2I)C(=O)NCC(=O)O
• InChI: InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
• InChIKey: FUMNLXHPILGSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
• IUPAC Traditional name: [(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
• Synonyms: N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE

Database IDs

• PubChem SID: 99443583; 160968197
• PubChem CID: 6914624

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6660821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.81655896
• LogD (pH = 7.4): -1.8111675
• Log P: 1.8227785
• Molar Refractivity: 75.3824 cm^3
• Polarizability: 29.872494 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -3.45
• Solubility (Water): 1.32e-01 g/l

DETAILS

DrugBank - DB07112

Drug information: experimental