2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase ID: 213680
• Molecular Formular: C26H18ClN3O4
• Molecular Mass: 471.89182
• Monoisotopic Mass: 471.09858375
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C26H18ClN3O4/c27-15-7-5-6-14(12-15)23-22-18(16-8-1-3-10-19(16)28-22)13-21-24(31)30(26(34)29(21)23)20-11-4-2-9-17(20)25(32)33/h1-12,21,23,28H,13H2,(H,32,33)/t21-,23?/m0/s1
• InChIKey: SHMQLCFNRHPQHR-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC Traditional name: 2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

Database IDs

• PubChem SID: 164269590
• PubChem CID: 16405176

CALCULATED PROPERTIES

• Acid pKa: 3.319309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5315235
• LogD (pH = 7.4): 1.2740985
• Log P: 4.6960387
• Molar Refractivity: 125.5924 cm^3
• Polarizability: 49.051155 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds