Molecule

ID:120006

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClNO
Molecular Mass
215.71972
Exact Mass
215.10769188
Charge
0
InChI
InChI=1S/C11H17NO.ClH/c1-9(2)8-13-11-5-3-4-10(6-11)7-12;/h3-6,9H,7-8,12H2,1-2H3;1H
InChIKey
JTDDYUBHHKQEGI-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)OCC(C)C.Cl
Isomeric Smiles
O(c1cc(CN)ccc1)CC(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7949407
LogD (pH = 7.4)
0.1985718
Log P
2.185646
Molar Refractivity
54.7388
Polarizability
21.759016
Polar Surface Area
35.25
Rotatable Bonds
4
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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