10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene

• ChemBase ID: 125198
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c12ccccc1C1CC2CNC1
• Canonical SMILES: N1CC2CC(C1)c1c2cccc1
• InChI: InChI=1S/C11H13N/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1/h1-4,8-9,12H,5-7H2
• InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-azatricyclo[6.3.1.0^2,^7]dodeca-2,4,6-triene
• IUPAC Traditional name: 10-azatricyclo[6.3.1.0^2,^7]dodeca-2,4,6-triene
• Synonyms: 2,3,4,5-Tetrahydro-1,5-methano-1H-3-benzazepine

Database IDs

• CAS Number: 230615-52-8
• PubChem SID: 162219548
• PubChem CID: 10198058
• CHEMBL: 192387
• Chemspider ID: 8373558
• Wikipedia Title: 2,3,4,5-Tetrahydro-1,5-methano-1H-3-benzazepine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5338248
• LogD (pH = 7.4): -0.7846426
• Log P: 1.6817955
• Molar Refractivity: 49.9106 cm^3
• Polarizability: 19.483091 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled