3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrazine-2-carboxylic acid

• ChemBase ID: 225002
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: n12c([C@@H]3CN(C(=O)c4c(C(=O)O)nccn4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)c1nccnc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H16N4O4/c22-13-3-1-2-12-11-6-10(8-21(12)13)7-20(9-11)16(23)14-15(17(24)25)19-5-4-18-14/h1-5,10-11H,6-9H2,(H,24,25)
• InChIKey: MVVDKXHIHVDYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrazine-2-carboxylic acid

Database IDs

• PubChem SID: 164280912
• PubChem CID: 52905559

CALCULATED PROPERTIES

• Acid pKa: 3.739223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.582875
• LogD (pH = 7.4): -4.111113
• Log P: -0.8217982
• Molar Refractivity: 89.3631 cm^3
• Polarizability: 32.633347 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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