10-chloro-13H-5,11,12-triazatetraphen-13-one

• ChemBase ID: 14536
• Molecular Formular: C15H8ClN3O
• Molecular Mass: 281.69652
• Monoisotopic Mass: 281.03558957
• SMILES: c12c3c(c(nn1c(=O)c1c(n2)cccc1)Cl)cccc3
• Canonical SMILES: Clc1nn2c(=O)c3ccccc3nc2c2c1cccc2
• InChI: InChI=1S/C15H8ClN3O/c16-13-9-5-1-2-6-10(9)14-17-12-8-4-3-7-11(12)15(20)19(14)18-13/h1-8H
• InChIKey: MUHBDIDXVUEIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloro-13H-5,11,12-triazatetraphen-13-one
• IUPAC Traditional name: 10-chloro-5,11,12-triazatetraphen-13-one
• Synonyms: 5-Chloro-6,6a,12-triaza-benzo[a]anthracen-7-one

Database IDs

• MDL Number: MFCD01103136
• PubChem SID: 160977843
• PubChem CID: 722599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2720275
• LogD (pH = 7.4): 3.272028
• Log P: 3.272028
• Molar Refractivity: 79.6322 cm^3
• Polarizability: 28.236265 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false