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

• ChemBase ID: 185063
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H18N2O4/c18-13(4-5-15(20)21)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9H2,(H,20,21)/t10?,11-/m0/s1
• InChIKey: KDNOGGSYUAHACI-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240973
• PubChem CID: 928856

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.9988507
• LogD (pH = 7.4): -3.751461
• Log P: -0.8450486
• Molar Refractivity: 77.3875 cm^3
• Polarizability: 28.695185 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.375982
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds