Molecule

ID:45937

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-8(2)11-5-9(13)3-4-12(11)15-10-6-14-7-10/h3-5,8,10,14H,6-7H2,1-2H3
InChIKey
DTXCVLHGBNCPOH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(C)C)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)Cl)C(C)C)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.33590662
LogD (pH = 7.4)
1.9848533
Log P
3.188467
Molar Refractivity
61.9424
Polarizability
24.627811
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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