2-[(15S)-10,10-dimethyl-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: 211517
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H19N3O4/c1-22(2)18-14(12-7-3-5-9-15(12)23-18)11-17-19(26)24(21(29)25(17)22)16-10-6-4-8-13(16)20(27)28/h3-10,17,23H,11H2,1-2H3,(H,27,28)/t17-/m0/s1
• InChIKey: GYQLQGLHLHUNQD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10,10-dimethyl-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)-10,10-dimethyl-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: 164267427
• PubChem CID: 7061448

CALCULATED PROPERTIES

• Acid pKa: 3.319333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84041286
• LogD (pH = 7.4): -0.4170294
• Log P: 3.0049057
• Molar Refractivity: 105.5618 cm^3
• Polarizability: 41.277443 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds