(5S,7R)-5-hydroxy-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 215126
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N12C(=O)c3c(NC(=O)[C@H]1C[C@@H](C2)O)cccc3
• Canonical SMILES: O[C@@H]1CN2[C@H](C1)C(=O)Nc1c(C2=O)cccc1
• InChI: InChI=1S/C12H12N2O3/c15-7-5-10-11(16)13-9-4-2-1-3-8(9)12(17)14(10)6-7/h1-4,7,10,15H,5-6H2,(H,13,16)/t7-,10+/m0/s1
• InChIKey: QMZBNOQLELVDQU-OIBJUYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7R)-5-hydroxy-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: (5S,7R)-5-hydroxy-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164271036
• PubChem CID: 11876946

CALCULATED PROPERTIES

• Acid pKa: 12.012286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3303336
• LogD (pH = 7.4): 0.3303237
• Log P: 0.33033377
• Molar Refractivity: 61.8379 cm^3
• Polarizability: 22.785538 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds