Molecule

ID:21016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H17NO2.ClH/c1-14-12-5-3-2-4-10(12)9-15-11-6-7-13-8-11;/h2-5,11,13H,6-9H2,1H3;1H
InChIKey
KBUPCBOTAYPSSQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1COC1CNCC1.Cl
Isomeric Smiles
c1(COC2CCNC2)ccccc1OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.959008
LogD (pH = 7.4)
-1.5776683
Log P
1.2751497
Molar Refractivity
59.3793
Polarizability
23.537773
Polar Surface Area
30.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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