Molecule

ID:114034

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₃
Molecular Mass
197.57526
Exact Mass
196.98797067
Charge
0
InChI
InChI=1S/C8H4ClNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
InChIKey
ORYNBDLURYDZFM-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)c2c([nH]1)c(Cl)ccc2
Isomeric Smiles
o1c(=O)c2c([nH]c1=O)c(Cl)ccc2
Calculated Properties
JChem
Acid pKa
9.010814
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0800257
LogD (pH = 7.4)
2.0701702
Log P
2.0801528
Molar Refractivity
46.6311
Polarizability
17.244955
Polar Surface Area
55.4
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
Molecule Details
References
Bioactivity
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