Molecule

ID:15340

General Information
Structure
Molecular Formula
C₁₁H₁₈ClNO
Molecular Mass
215.71972
Exact Mass
215.10769188
Charge
0
InChI
InChI=1S/C11H17NO.ClH/c1-8-4-5-11(6-9(8)2)13-10(3)7-12;/h4-6,10H,7,12H2,1-3H3;1H
InChIKey
IISKNLLZJKSWFM-UHFFFAOYSA-N
Canonic Smiles
NCC(Oc1ccc(c(c1)C)C)C.Cl
Isomeric Smiles
c1c(c(cc(c1)OC(CN)C)C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.50614333
LogD (pH = 7.4)
0.56460464
Log P
2.4620085
Molar Refractivity
54.9722
Polarizability
21.603298
Polar Surface Area
35.25
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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