Molecule

ID:16422

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c11-7(12)4-13-6-3-1-2-5-8(6)10-14-9-5/h1-3H,4H2,(H,11,12)
InChIKey
ZIGWXPPBJHAPGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc2c1nsn2
Isomeric Smiles
c12c(nsn2)cccc1OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2130306
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.82814234
LogD (pH = 7.4)
-2.00599
Log P
1.437187
Molar Refractivity
49.0882
Polarizability
19.736052
Polar Surface Area
72.31
Rotatable Bonds
3
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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