Molecule

ID:15163

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
InChIKey
DUDBNCNNJMOLCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)c1cccs1
Isomeric Smiles
c1(cc(n[nH]1)c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1627448
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6475334
LogD (pH = 7.4)
-1.7865572
Log P
1.6652375
Molar Refractivity
48.5332
Polarizability
19.106947
Polar Surface Area
65.98
Rotatable Bonds
2
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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