3-(5-chloro-2-hydroxy-4-nitrophenyl)-1-phenylurea

• ChemBase ID: 83422
• Molecular Formular: C13H10ClN3O4
• Molecular Mass: 307.6892
• Monoisotopic Mass: 307.0359835
• SMILES: [N+](=O)(c1cc(c(cc1Cl)NC(=O)Nc1ccccc1)O)[O-]
• Canonical SMILES: O=C(Nc1cc(Cl)c(cc1O)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)
• InChIKey: ASMCVDDUQQZBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-hydroxy-4-nitrophenyl)-1-phenylurea
• IUPAC Traditional name: 3-(5-chloro-2-hydroxy-4-nitrophenyl)-1-phenylurea
• Synonyms: N-(5-chloro-2-hydroxy-4-nitrophenyl)-N'-phenylurea

Database IDs

• MDL Number: MFCD00100959
• PubChem SID: 162070540
• PubChem CID: 3791448

CALCULATED PROPERTIES

• Acid pKa: 7.1977987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3505654
• LogD (pH = 7.4): 2.9508204
• Log P: 3.3591187
• Molar Refractivity: 80.1632 cm^3
• Polarizability: 28.573809 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true