Molecule

ID:34776

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-6-3-1-5(2-4-6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
InChIKey
NGBOFOYNPCHKQQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
6.9049706
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4372139
LogD (pH = 7.4)
0.87951165
Log P
1.4533477
Molar Refractivity
61.5492
Polarizability
19.416092
Polar Surface Area
59.15
Rotatable Bonds
1
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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