Molecule

ID:66936

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃Cl₂NO₂
Molecular Mass
286.15382
Exact Mass
285.03233402
Charge
0
InChI
InChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(14)10(15)7-11(8)16/h4-7H,1-3H3
InChIKey
AHHMXWQXWDGZRX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2ccn(c2cc1Cl)C(=O)OC(C)(C)C
Isomeric Smiles
n1(ccc2cc(c(cc12)Cl)Cl)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.273157
LogD (pH = 7.4)
4.273157
Log P
4.273157
Molar Refractivity
71.4536
Polarizability
29.259699
Polar Surface Area
31.23
Rotatable Bonds
2
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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