Molecule

ID:76149

General Information
Structure
Molecular Formula
C₁₄H₁₆ClNO
Molecular Mass
249.73594
Exact Mass
249.09204182
Charge
0
InChI
InChI=1S/C14H15NO.ClH/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14;/h2-9H,10,15H2,1H3;1H
InChIKey
PYSIBOVVDDDETB-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)Oc1ccc(cc1)C.Cl
Isomeric Smiles
O(c1ccc(cc1)C)c1ccc(cc1)CN.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.12691982
LogD (pH = 7.4)
1.0825005
Log P
3.1127229
Molar Refractivity
65.8134
Polarizability
25.833225
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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