Molecule

ID:28998

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂NO
Molecular Mass
262.17548
Exact Mass
261.06871953
Charge
0
InChI
InChI=1S/C12H17Cl2NO/c1-12(2,3)15-6-7-16-11-5-4-9(13)8-10(11)14/h4-5,8,15H,6-7H2,1-3H3
InChIKey
WMKQDVSDKKDIQI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OCCNC(C)(C)C
Isomeric Smiles
c1(cc(ccc1OCCNC(C)(C)C)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.51410234
LogD (pH = 7.4)
1.4354349
Log P
3.7132201
Molar Refractivity
68.6608
Polarizability
27.334751
Polar Surface Area
21.26
Rotatable Bonds
5
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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