Molecule

ID:113290

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₂S₂
Molecular Mass
301.38334
Exact Mass
301.0231206
Charge
0
InChI
InChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)
InChIKey
XAZGUJUGDDLSEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CSc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)SCc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.0665727
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.258108
LogD (pH = 7.4)
1.5843031
Log P
4.704217
Molar Refractivity
81.2789
Polarizability
32.45186
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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