Molecule

ID:78613

General Information
Structure
MolImage
Molecular Formula
C₈H₇NS₂
Molecular Mass
181.27788
Exact Mass
181.00199123
Charge
0
InChI
InChI=1S/C8H7NS2/c1-6-9-7(5-11-6)8-3-2-4-10-8/h2-5H,1H3
InChIKey
HILMKDNBZMYHDJ-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(n1)c1cccs1
Isomeric Smiles
n1c(C)scc1c1cccs1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5650833
LogD (pH = 7.4)
2.565324
Log P
2.5653272
Molar Refractivity
47.3612
Polarizability
19.47435
Polar Surface Area
12.89
Rotatable Bonds
1
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
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References
Bioactivity
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