Molecule

ID:37065

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)10-8(12)13-7(5)11/h1-3H,(H,10,12)
InChIKey
QRUPDIJQZCABTC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(=O)oc2=O
Isomeric Smiles
c1c(cc2c(c1)c(=O)oc(=O)[nH]2)Cl
Calculated Properties
JChem
Acid pKa
9.304008
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0800881
LogD (pH = 7.4)
2.075039
Log P
2.0801528
Molar Refractivity
46.6311
Polarizability
17.23715
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
No Data Available
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Molecule Details
References
Bioactivity
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