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

• ChemBase ID: 210641
• Molecular Formular: C26H19N3O4
• Molecular Mass: 437.44676
• Monoisotopic Mass: 437.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C26H19N3O4/c30-24-21-14-18-16-10-4-6-12-19(16)27-22(18)23(15-8-2-1-3-9-15)28(21)26(33)29(24)20-13-7-5-11-17(20)25(31)32/h1-13,21,23,27H,14H2,(H,31,32)/t21-,23?/m0/s1
• InChIKey: XCTSBBVUEIYXIA-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-phenyl-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)-12,14-dioxo-10-phenyl-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: 164266551
• PubChem CID: 16403412

CALCULATED PROPERTIES

• Acid pKa: 3.319309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9274787
• LogD (pH = 7.4): 0.67005384
• Log P: 4.0919943
• Molar Refractivity: 120.7876 cm^3
• Polarizability: 47.180447 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