Molecule

ID:68351

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-13-8(12)5-3-2-4-6-7(5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
InChIKey
JIASYIASCIMIOB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc2c1sc(n2)N
Isomeric Smiles
s1c(nc2c1c(ccc2)C(=O)OC)N
Calculated Properties
JChem
Acid pKa
15.601832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9699458
LogD (pH = 7.4)
1.9722434
Log P
1.9722728
Molar Refractivity
53.3277
Polarizability
21.192074
Polar Surface Area
65.21
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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