Molecule

ID:101950

General Information
Structure
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c1-5(13)12-9-7(10)3-6(14-2)4-8(9)11/h3-4H,1-2H3,(H,12,13)
InChIKey
YMDULTGLSDMTFL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(c(c1)Cl)NC(=O)C
Isomeric Smiles
c1(c(cc(cc1Cl)OC)Cl)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.112769
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2613742
LogD (pH = 7.4)
2.2613664
Log P
2.2613742
Molar Refractivity
56.9938
Polarizability
21.596851
Polar Surface Area
38.33
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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