2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

• ChemBase ID: 199726
• Molecular Formular: C21H17N3O4
• Molecular Mass: 375.37738
• Monoisotopic Mass: 375.12190604
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H17N3O4/c1-21-17-13(12-6-2-4-8-15(12)22-17)10-11-23(21)20(28)24(19(21)27)16-9-5-3-7-14(16)18(25)26/h2-9,22H,10-11H2,1H3,(H,25,26)/t21-/m0/s1
• InChIKey: XJLRNSJOOZWWQR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid
• IUPAC Traditional name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

Database IDs

• PubChem SID: 164255636
• PubChem CID: 6569156

CALCULATED PROPERTIES

• Acid pKa: 3.3172565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57405335
• LogD (pH = 7.4): -0.6818685
• Log P: 2.74052
• Molar Refractivity: 101.2181 cm^3
• Polarizability: 39.437313 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds