Molecule

ID:21086

General Information
Structure
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-2-10-3-5-11(6-4-10)14-12-7-8-13-9-12;/h3-6,12-13H,2,7-9H2,1H3;1H
InChIKey
FUKJBEXEVLLLTR-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
N1CCC(Oc2ccc(cc2)CC)C1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.87341213
LogD (pH = 7.4)
-0.3959146
Log P
2.357363
Molar Refractivity
57.4544
Polarizability
22.789982
Polar Surface Area
21.26
Rotatable Bonds
3
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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