Molecule

ID:42788

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c1-2-5-13-8-4-3-7(6-9-8)10(11)12/h1,3-4,6H,5H2
InChIKey
NKFUQQMUNDFNHX-UHFFFAOYSA-N
Canonic Smiles
C#CCSc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)SCC#C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.042537
LogD (pH = 7.4)
2.0425372
Log P
2.0425372
Molar Refractivity
51.9276
Polarizability
18.819773
Polar Surface Area
58.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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