Molecule

ID:77910

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₂S
Molecular Mass
205.23308
Exact Mass
205.01974947
Charge
0
InChI
InChI=1S/C10H7NO2S/c12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7/h1-6H,(H,12,13)
InChIKey
HENDYXUZFUWIMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1cccnc1
Isomeric Smiles
s1c(ccc1c1cccnc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2607214
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.03551669
LogD (pH = 7.4)
-1.375779
Log P
0.96043175
Molar Refractivity
52.9675
Polarizability
21.38517
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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