Molecule

ID:92921

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S₃
Molecular Mass
273.39484
Exact Mass
272.9951916
Charge
0
InChI
InChI=1S/C10H11NO2S3/c11-7-9(8-3-1-5-14-8)16(12,13)10-4-2-6-15-10/h1-6,9H,7,11H2
InChIKey
RGRQKPJZDCSIAM-UHFFFAOYSA-N
Canonic Smiles
NCC(S(=O)(=O)c1cccs1)c1cccs1
Isomeric Smiles
s1cccc1S(=O)(=O)C(c1cccs1)CN
Calculated Properties
JChem
Acid pKa
14.11188
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2157355
LogD (pH = 7.4)
1.4598256
Log P
1.9645084
Molar Refractivity
65.077
Polarizability
26.65908
Polar Surface Area
60.16
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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