10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,13(17),14-hexaene

• ChemBase ID: 125910
• Molecular Formular: C17H17N
• Molecular Mass: 235.32358
• Monoisotopic Mass: 235.13609955
• SMILES: c12c(cccc1)CC1c3c(cccc23)CCN1C
• Canonical SMILES: CN1CCc2c3C1Cc1ccccc1c3ccc2
• InChI: InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3
• InChIKey: BZKUYNBAFQJRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene
• IUPAC Traditional name: aporphine
• Synonyms: Aporphine

Database IDs

• CAS Number: 478-57-9
• PubChem SID: 162220254
• PubChem CID: 114911
• CHEBI ID: 35643
• Chemspider ID: 102860
• Wikipedia Title: Aporphine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9652488
• LogD (pH = 7.4): 2.7357547
• Log P: 3.701412
• Molar Refractivity: 76.0263 cm^3
• Polarizability: 30.562721 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true