Molecule

ID:46263

General Information
Structure
Molecular Formula
C₁₇H₂₆ClNO₂
Molecular Mass
311.84684
Exact Mass
311.16520676
Charge
0
InChI
InChI=1S/C17H25NO2.ClH/c1-3-4-15-5-6-16(17(13-15)19-2)20-12-9-14-7-10-18-11-8-14;/h3,5-6,13-14,18H,1,4,7-12H2,2H3;1H
InChIKey
UAEOOJMWVZOSLX-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(c(c1)OC)OCCC1CCNCC1.Cl
Isomeric Smiles
c1(c(ccc(c1)CC=C)OCCC1CCNCC1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.0041378536
LogD (pH = 7.4)
0.45225212
Log P
3.227448
Molar Refractivity
82.9241
Polarizability
32.50897
Polar Surface Area
30.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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