3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid

• ChemBase ID: 186245
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCC(=O)O)cccc1=O
• Canonical SMILES: OC(=O)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H18N2O3/c17-13-3-1-2-12-11-6-10(8-16(12)13)7-15(9-11)5-4-14(18)19/h1-3,10-11H,4-9H2,(H,18,19)
• InChIKey: OWFOEFGESDNNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanoic acid
• IUPAC Traditional name: 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanoic acid

Database IDs

• PubChem SID: 164242155
• PubChem CID: 7004265

CALCULATED PROPERTIES

• Acid pKa: 3.5211244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9143908
• LogD (pH = 7.4): -2.9167957
• Log P: -2.9119906
• Molar Refractivity: 73.007 cm^3
• Polarizability: 27.119843 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds