Molecule

ID:78197

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NS
Molecular Mass
199.27156
Exact Mass
199.04557029
Charge
0
InChI
InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
InChIKey
WJFKNYWRSNBZNX-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)Sc1c(N2)cccc1
Isomeric Smiles
S1c2ccccc2Nc2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
3.63
LogD (pH = 5.5)
3.63
Log P
3.63
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-0.95
Polar Surface Area
12.03
Polarizability
21.60
Molar Refractivity
61.17
LOG S
-3.63
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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