Molecule

ID:54607

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂NO₂
Molecular Mass
208.04198
Exact Mass
206.98538383
Charge
0
InChI
InChI=1S/C7H7Cl2NO2/c1-12-6-2-4(8)5(3-11)10-7(6)9/h2,11H,3H2,1H3
InChIKey
HUUSBVJXKQZGCP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(nc1Cl)CO
Isomeric Smiles
c1(c(nc(c(c1)OC)Cl)CO)Cl
Calculated Properties
JChem
Acid pKa
13.970019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3402907
LogD (pH = 7.4)
1.3402907
Log P
1.3402908
Molar Refractivity
47.3289
Polarizability
18.390444
Polar Surface Area
42.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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