Molecule
ID:124219
General Information
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey
DCRZVUIGGYMOBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)[nH]c(=S)[nH]2
Isomeric Smiles
c1(=S)[nH]c2c([nH]1)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
4.0437784
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.22441074
LogD (pH = 7.4)
-1.5146842
Log P
1.6928618
Molar Refractivity
55.2419
Polarizability
19.47757
Polar Surface Area
61.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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