N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

• ChemBase ID: 4513
• Molecular Formular: C15H13ClIN3O2
• Molecular Mass: 429.64009
• Monoisotopic Mass: 428.97410235
• SMILES: c1(c(Cl)cc(cc1)NC(=O)c1cc(C)cc(I)c1O)C(=N)N
• Canonical SMILES: Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O
• InChI: InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
• InChIKey: QKGFTDAISIBIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
• IUPAC Traditional name: N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
• Synonyms: N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE

Database IDs

• PubChem SID: 160967945; 99443328
• PubChem CID: 4300

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2066793
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.9209976
• LogD (pH = 7.4): 3.3022084
• Log P: 3.4850185
• Molar Refractivity: 108.4534 cm^3
• Polarizability: 36.110096 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -4.83
• Solubility (Water): 6.30e-03 g/l

DETAILS

DrugBank - DB06857

Drug information: experimental