Molecule

ID:44287

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇NO₂S
Molecular Mass
229.25448
Exact Mass
229.01974947
Charge
0
InChI
InChI=1S/C12H7NO2S/c14-12-8-4-1-2-5-9(8)13-11(15-12)10-6-3-7-16-10/h1-7H
InChIKey
VGHJEBXWEGFRGH-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(nc2c1cccc2)c1cccs1
Isomeric Smiles
c1(nc2c(c(=O)o1)cccc2)c1sccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.269657
LogD (pH = 7.4)
3.269657
Log P
3.269657
Molar Refractivity
63.0005
Polarizability
22.982752
Polar Surface Area
38.66
Rotatable Bonds
1
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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