Molecule

ID:112709

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NS
Molecular Mass
211.28226
Exact Mass
211.04557029
Charge
0
InChI
InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKey
XBHOUXSGHYZCNH-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1nc2c(s1)cccc2
Isomeric Smiles
s1c2ccccc2nc1c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.138097
LogD (pH = 7.4)
4.1382403
Log P
4.1382422
Molar Refractivity
72.2303
Polarizability
26.00251
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
References
Bioactivity
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