Molecule

ID:110433

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S₂
Molecular Mass
253.34054
Exact Mass
253.0231206
Charge
0
InChI
InChI=1S/C11H11NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKey
VLBFSFGWNXSNRM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCSc1nc2c(s1)cccc2
Isomeric Smiles
OC(=O)CCCSc1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
4.3385615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1363566
LogD (pH = 7.4)
0.39054304
Log P
3.3258183
Molar Refractivity
64.9491
Polarizability
26.575651
Polar Surface Area
50.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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