3-(5-chloropentyl)-1-(3,4-dichlorophenyl)urea

• ChemBase ID: 81189
• Molecular Formular: C12H15Cl3N2O
• Molecular Mass: 309.6193
• Monoisotopic Mass: 308.02499615
• SMILES: N(c1cc(c(cc1)Cl)Cl)C(=O)NCCCCCCl
• Canonical SMILES: ClCCCCCNC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H15Cl3N2O/c13-6-2-1-3-7-16-12(18)17-9-4-5-10(14)11(15)8-9/h4-5,8H,1-3,6-7H2,(H2,16,17,18)
• InChIKey: RMWAPYKLFIRCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropentyl)-1-(3,4-dichlorophenyl)urea
• IUPAC Traditional name: 3-(5-chloropentyl)-1-(3,4-dichlorophenyl)urea
• Synonyms: N-(5-chloropentyl)-N'-(3,4-dichlorophenyl)urea

Database IDs

• MDL Number: MFCD02089590
• PubChem SID: 162068308
• PubChem CID: 2777036

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.290023
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.995557
• LogD (pH = 7.4): 3.9955564
• Log P: 3.995557
• Molar Refractivity: 77.5583 cm^3
• Polarizability: 29.387648 Å^3
• Polar Surface Area: 41.13 Å^2