Molecule

ID:85523

General Information
Structure
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c9-4-13-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)
InChIKey
HEZLDUMRHQGVKX-UHFFFAOYSA-N
Canonic Smiles
N#CSc1ccc(c(c1)C(=O)O)N
Isomeric Smiles
N#CSc1cc(c(cc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.577304
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7369454
LogD (pH = 7.4)
-1.0308288
Log P
1.7493025
Molar Refractivity
51.88
Polarizability
18.58718
Polar Surface Area
87.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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