Molecule

ID:82381

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c9-6-8(10-11)14(12,13)7-4-2-1-3-5-7/h1-5,11H
InChIKey
WUECNENOORYKIB-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/S(=O)(=O)c1ccccc1)\C#N
Isomeric Smiles
S(=O)(=O)(c1ccccc1)/C(=N/O)/C#N
Calculated Properties
JChem
Acid pKa
3.1131668
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8535895
LogD (pH = 7.4)
-1.1423724
Log P
1.2287437
Molar Refractivity
49.0777
Polarizability
19.498333
Polar Surface Area
90.52
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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