Molecule

ID:92917

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃S
Molecular Mass
251.30152
Exact Mass
251.06161428
Charge
0
InChI
InChI=1S/C12H13NO3S/c13-9-12(11-7-4-8-16-11)17(14,15)10-5-2-1-3-6-10/h1-8,12H,9,13H2
InChIKey
HZWJQBNSBQWWQO-UHFFFAOYSA-N
Canonic Smiles
NCC(S(=O)(=O)c1ccccc1)c1ccco1
Isomeric Smiles
o1cccc1C(S(=O)(=O)c1ccccc1)CN
Calculated Properties
JChem
Acid pKa
13.52984
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.94098204
LogD (pH = 7.4)
0.71742547
Log P
1.1654358
Molar Refractivity
64.3123
Polarizability
26.137423
Polar Surface Area
73.3
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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