Molecule

ID:78698

General Information
Structure
Molecular Formula
C₁₀H₇ClO₂S
Molecular Mass
226.67938
Exact Mass
225.98552814
Charge
0
InChI
InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChIKey
VAPMGETZRJYSLW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1Cl)cccc2
Isomeric Smiles
s1c(c(c2c1cccc2)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5892317
LogD (pH = 7.4)
3.5892317
Log P
3.5892317
Molar Refractivity
56.0123
Polarizability
22.854427
Polar Surface Area
26.3
Rotatable Bonds
2
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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