N-{[3-(3-methoxyphenyl)prop-2-yn-1-yl]oxy}-1-azabicyclo[2.2.1]heptan-3-imine; oxalic acid

• ChemBase ID: 126586
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: O=C(O)C(=O)O.O(/N=C\1/CN2CC1CC2)CC#Cc1cccc(OC)c1
• Canonical SMILES: OC(=O)C(=O)O.COc1cccc(c1)C#CCO/N=C\1/CN2CC1CC2
• InChI: InChI=1S/C16H18N2O2.C2H2O4/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18;3-1(4)2(5)6/h2,4,6,10,14H,7-9,11-12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: FSSMLDVGDZVSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methoxyphenyl)prop-2-yn-1-yl]oxy}-1-azabicyclo[2.2.1]heptan-3-imine; oxalic acid
• IUPAC Traditional name: N-{[3-(3-methoxyphenyl)prop-2-yn-1-yl]oxy}-1-azabicyclo[2.2.1]heptan-3-imine; oxalic acid
• Synonyms: CI-1017

Database IDs

• CAS Number: 161774-09-0
• PubChem SID: 162220916
• PubChem CID: 6505360
• Chemspider ID: 5005355
• Wikipedia Title: CI-1017

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.012526095
• LogD (pH = 7.4): 1.7707185
• Log P: 2.4336598
• Molar Refractivity: 75.6187 cm^3
• Polarizability: 29.799456 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true