Molecule

ID:90807

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-12-5-2-4(7(10)11)3-9-6(5)8/h2-3H,1H3,(H,10,11)
InChIKey
WJPYILBWBQBKMD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cnc1Cl)C(=O)O
Isomeric Smiles
n1cc(cc(c1Cl)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7090776
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.71041584
LogD (pH = 7.4)
-2.2221222
Log P
1.0797069
Molar Refractivity
43.4866
Polarizability
16.389683
Polar Surface Area
59.42
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
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Molecule Details
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References
Bioactivity
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