4-({3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)benzohydrazide

• ChemBase ID: 230514
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C19H15N3O2/c20-21-18(23)14-9-7-12(8-10-14)11-22-16-6-2-4-13-3-1-5-15(17(13)16)19(22)24/h1-10H,11,20H2,(H,21,23)
• InChIKey: RTPSSVUZFOCYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)benzohydrazide
• IUPAC Traditional name: 4-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)benzohydrazide
• Synonyms: 4-(2-Oxo-2H-benzo[cd]indol-1-ylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147259
• PubChem SID: 164286424
• PubChem CID: 2435396

CALCULATED PROPERTIES

• Acid pKa: 14.371983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2231772
• LogD (pH = 7.4): 2.224054
• Log P: 2.2240653
• Molar Refractivity: 93.2747 cm^3
• Polarizability: 35.82191 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%