Molecule

ID:68385

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₃
Molecular Mass
197.57526
Exact Mass
196.98797067
Charge
0
InChI
InChI=1S/C8H4ClNO3/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12)
InChIKey
NWWICAZKQSVOGE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)onc2C(=O)O
Isomeric Smiles
o1nc(c2c1cc(cc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8588407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.35875678
LogD (pH = 7.4)
-1.2302223
Log P
2.004147
Molar Refractivity
45.5167
Polarizability
18.12361
Polar Surface Area
63.33
Rotatable Bonds
1
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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