Molecule

ID:90883

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-8(12)7-2-1-6(13-7)5-3-9-10-4-5/h1-4H,(H,9,10)(H,11,12)
InChIKey
VNNAXEJGTOYJEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1c[nH]nc1
Isomeric Smiles
n1cc(c[nH]1)c1ccc(s1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3453536
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.65655774
LogD (pH = 7.4)
-1.9263234
Log P
1.3115813
Molar Refractivity
48.8118
Polarizability
19.12357
Polar Surface Area
65.98
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
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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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