Molecule

ID:41360

General Information
Structure
Molecular Formula
C₁₇H₁₃NO₂S
Molecular Mass
295.35562
Exact Mass
295.06669966
Charge
0
InChI
InChI=1S/C17H13NO2S/c19-15(20)11-14-16(12-7-3-1-4-8-12)18-17(21-14)13-9-5-2-6-10-13/h1-10H,11H2,(H,19,20)
InChIKey
WNGOHXAHAKLKAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1ccccc1)c1ccccc1
Isomeric Smiles
n1c(c(sc1c1ccccc1)CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.0026813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8429961
LogD (pH = 7.4)
2.0917606
Log P
4.460072
Molar Refractivity
92.2239
Polarizability
33.537315
Polar Surface Area
50.19
Rotatable Bonds
4
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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