Molecule

ID:57708

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₂
Molecular Mass
169.56516
Exact Mass
168.99305605
Charge
0
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey
MATCZHXABVLZIE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)oc(=O)[nH]2
Isomeric Smiles
c1(=O)[nH]c2c(o1)cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
9.475557
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9356277
LogD (pH = 7.4)
1.9322189
Log P
1.9356713
Molar Refractivity
41.069
Polarizability
15.262278
Polar Surface Area
38.33
Rotatable Bonds
0
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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