4-nitroacridine

• ChemBase ID: 75430
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c2c(cc3ccccc13)cccc2[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nc1ccccc1c2
• InChI: InChI=1S/C13H8N2O2/c16-15(17)12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8H
• InChIKey: VOXJXIMFTHTSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitroacridine
• IUPAC Traditional name: 4-nitroacridine
• Synonyms: 4-Nitroacridine 97%

Database IDs

• CAS Number: 42955-73-7
• MDL Number: MFCD07776944
• PubChem SID: 162040348
• PubChem CID: 614239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4363604
• LogD (pH = 7.4): 3.4460862
• Log P: 3.4462118
• Molar Refractivity: 63.3822 cm^3
• Polarizability: 26.371706 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant