Molecule

ID:82015

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₂S
Molecular Mass
245.29694
Exact Mass
245.0510496
Charge
0
InChI
InChI=1S/C13H11NO2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2
InChIKey
RYVXRZUGRXJNKJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1CSc1ccccc1
Isomeric Smiles
[N+](=O)(c1ccccc1CSc1ccccc1)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1621423
LogD (pH = 7.4)
4.1621423
Log P
4.1621423
Molar Refractivity
70.8034
Polarizability
26.658987
Polar Surface Area
45.82
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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