(2E)-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]but-2-enoic acid

• ChemBase ID: 190198
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n12c([C@@H]3CN(C(=O)/C=C/C(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)/C=C/C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H16N2O4/c18-13(4-5-15(20)21)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-5,10-11H,6-9H2,(H,20,21)/b5-4+
• InChIKey: TZKNZTLBVOBMRH-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]but-2-enoic acid
• IUPAC Traditional name: (2E)-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]but-2-enoic acid

Database IDs

• PubChem SID: 164246108
• PubChem CID: 905026

CALCULATED PROPERTIES

• Acid pKa: 3.8686619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.149572
• LogD (pH = 7.4): -3.7300067
• Log P: -0.60469913
• Molar Refractivity: 78.4575 cm^3
• Polarizability: 28.446392 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds