Molecule

ID:101356

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₂S
Molecular Mass
205.23308
Exact Mass
205.01974947
Charge
0
InChI
InChI=1S/C10H7NO2S/c12-10(13)7-3-4-8(11-6-7)9-2-1-5-14-9/h1-6H,(H,12,13)
InChIKey
QYGFXNUFKLRCRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)c1cccs1
Isomeric Smiles
c1(C(=O)O)cnc(c2sccc2)cc1
Calculated Properties
JChem
Acid pKa
3.743938
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.448994
LogD (pH = 7.4)
-1.0716034
Log P
2.22338
Molar Refractivity
52.8114
Polarizability
21.370762
Polar Surface Area
50.19
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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