Molecule

ID:12596

General Information
Structure
Molecular Formula
C₁₅H₁₈ClNO
Molecular Mass
263.76252
Exact Mass
263.10769188
Charge
0
InChI
InChI=1S/C15H17NO.ClH/c1-2-7-14(15-10-6-11-17-15)16-12-13-8-4-3-5-9-13;/h2-6,8-11,14,16H,1,7,12H2;1H
InChIKey
XWXSWMGMOXGBAY-UHFFFAOYSA-N
Canonic Smiles
C=CCC(c1ccco1)NCc1ccccc1.Cl
Isomeric Smiles
c1cccc(c1)CNC(CC=C)c1occc1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.9233225
LogD (pH = 7.4)
2.6575997
Log P
3.3959925
Molar Refractivity
69.8974
Polarizability
27.3133
Polar Surface Area
25.17
Rotatable Bonds
6
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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