amino N-phenylcarbamate

• ChemBase ID: 3776
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: NOC(=O)Nc1ccccc1
• Canonical SMILES: NOC(=O)Nc1ccccc1
• InChI: InChI=1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
• InChIKey: YQHOHPOCZUAUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: amino N-phenylcarbamate
• IUPAC Traditional name: amino N-phenylcarbamate
• Synonyms: N-[(Aminooxy)Carbonyl]Aniline

Database IDs

• PubChem SID: 46507217; 160967213
• PubChem CID: 448926

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.647795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3095539
• LogD (pH = 7.4): 1.3100864
• Log P: 1.3100955
• Molar Refractivity: 42.132 cm^3
• Polarizability: 15.594108 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.11
• LOG S: -1.43
• Solubility (Water): 5.60e+00 g/l

DETAILS

DrugBank - DB04157

Drug information: experimental