Molecule

ID:9791

General Information
Structure
MolImage
Molecular Formula
C₈H₇NS₂
Molecular Mass
181.27788
Exact Mass
181.00199123
Charge
0
InChI
InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
InChIKey
IHKAGFVCXPFGRP-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1)SC
Isomeric Smiles
C(=Nc1cccc(c1)SC)=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.623287
LogD (pH = 7.4)
3.6232882
Log P
3.6232882
Molar Refractivity
55.8798
Polarizability
20.93325
Polar Surface Area
12.36
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
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References
Bioactivity
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