4-nitro-1H-inden-1-one

• ChemBase ID: 4055
• Molecular Formular: C9H5NO3
• Molecular Mass: 175.1409
• Monoisotopic Mass: 175.02694303
• SMILES: [O-][N+](=O)c1cccc2c1C=CC2=O
• Canonical SMILES: O=C1C=Cc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H
• InChIKey: UUNZJPCKMDLQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-inden-1-one
• IUPAC Traditional name: C9H5NO3
• Synonyms: 4-Nitro-Inden-1-One

Database IDs

• PubChem SID: 46507370; 160967489
• PubChem CID: 1750

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492732
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8570637
• LogD (pH = 7.4): 1.8570637
• Log P: 1.8570637
• Molar Refractivity: 48.1437 cm^3
• Polarizability: 16.902517 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -2.64
• Solubility (Water): 4.02e-01 g/l

DETAILS

DrugBank - DB04479

Drug information: experimental