Molecule

ID:87193

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₃
Molecular Mass
197.57526
Exact Mass
196.98797067
Charge
0
InChI
InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKey
MYQFJMYJVJRSGP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(=O)oc(=O)[nH]2
Isomeric Smiles
o1c(=O)c2cc(ccc2[nH]c1=O)Cl
Calculated Properties
JChem
Acid pKa
9.381401
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0800986
LogD (pH = 7.4)
2.075869
Log P
2.0801528
Molar Refractivity
46.6311
Polarizability
17.229721
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation