Molecule

ID:69030

General Information
Structure
MolImage
Molecular Formula
C₄HCl₂NO₂S
Molecular Mass
198.02724
Exact Mass
196.91050464
Charge
0
InChI
InChI=1S/C4HCl2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)
InChIKey
YECAGDHSLDVMAG-UHFFFAOYSA-N
Canonic Smiles
Clc1sc(c(n1)C(=O)O)Cl
Isomeric Smiles
s1c(nc(c1Cl)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.0473397
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.059724
LogD (pH = 7.4)
-1.1091697
Log P
2.3595269
Molar Refractivity
37.1412
Polarizability
14.813806
Polar Surface Area
50.19
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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