Molecule

ID:46761

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈ClNO₂
Molecular Mass
313.86272
Exact Mass
313.18085682
Charge
0
InChI
InChI=1S/C17H27NO2.ClH/c1-3-6-14-8-9-16(17(13-14)19-2)20-12-10-15-7-4-5-11-18-15;/h8-9,13,15,18H,3-7,10-12H2,1-2H3;1H
InChIKey
SWXFEGRKMNHUFG-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(c(c1)OC)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(c(ccc(c1)CCC)OCCC1NCCCC1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44061685
LogD (pH = 7.4)
1.0335199
Log P
3.6661515
Molar Refractivity
82.6296
Polarizability
32.66932
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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