3-(4-chlorophenyl)-1-hydroxyguanidine

• ChemBase ID: 4127
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: Clc1ccc(cc1)NC(=N)NO
• Canonical SMILES: ONC(=N)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)
• InChIKey: JYBXKTLYOMPMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-hydroxyguanidine
• IUPAC Traditional name: C7H8ClN3O
• Synonyms: N-(Chlorophenyl)-N'-Hydroxyguanidine

Database IDs

• PubChem SID: 46505348; 160967559
• PubChem CID: 181426

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813526
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.6529757
• LogD (pH = 7.4): 0.67519367
• Log P: 1.6129351
• Molar Refractivity: 69.254 cm^3
• Polarizability: 17.69731 Å^3
• Polar Surface Area: 68.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -2.47
• Solubility (Water): 6.35e-01 g/l

DETAILS

DrugBank - DB04559

Drug information: experimental