Molecule

ID:77630

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂S
Molecular Mass
206.22114
Exact Mass
206.01499844
Charge
0
InChI
InChI=1S/C9H6N2O2S/c12-9(13)6-4-10-8(11-5-6)7-2-1-3-14-7/h1-5H,(H,12,13)
InChIKey
SJJLOOUOVNRKLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1)c1cccs1
Isomeric Smiles
n1c(ncc(c1)C(=O)O)c1cccs1
Calculated Properties
JChem
Acid pKa
3.8211355
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.07281673
LogD (pH = 7.4)
-1.6741726
Log P
1.6097959
Molar Refractivity
62.2795
Polarizability
19.86523
Polar Surface Area
63.08
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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