9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbohydrazide

• ChemBase ID: 190690
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C12H11N3O3/c13-14-11(17)8-10(16)7-3-1-2-6-4-5-15(9(6)7)12(8)18/h1-3,16H,4-5,13H2,(H,14,17)
• InChIKey: RFRLXPMDOYOICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carbohydrazide
• IUPAC Traditional name: 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carbohydrazide

Database IDs

• PubChem SID: 164246600
• PubChem CID: 54682361

CALCULATED PROPERTIES

• Acid pKa: 6.044674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8779746
• LogD (pH = 7.4): -2.1286168
• Log P: -0.7686252
• Molar Refractivity: 65.9776 cm^3
• Polarizability: 24.235237 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds