13-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 189670
• Molecular Formular: C19H14ClN3O2
• Molecular Mass: 351.78636
• Monoisotopic Mass: 351.07745438
• SMILES: N1(C(=O)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)C2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C19H14ClN3O2/c20-11-5-7-12(8-6-11)23-18(24)17-9-14-13-3-1-2-4-15(13)21-16(14)10-22(17)19(23)25/h1-8,17,21H,9-10H2
• InChIKey: DJKVXAJPMVXLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: 13-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164245580
• PubChem CID: 3637531

CALCULATED PROPERTIES

• Acid pKa: 12.970185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2542157
• LogD (pH = 7.4): 3.2542148
• Log P: 3.2542157
• Molar Refractivity: 94.0534 cm^3
• Polarizability: 37.12816 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds