Molecule

ID:113447

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃S
Molecular Mass
227.28012
Exact Mass
227.06161428
Charge
0
InChI
InChI=1S/C10H13NO3S/c12-10-3-1-2-8(6-10)11-9-4-5-15(13,14)7-9/h1-3,6,9,11-12H,4-5,7H2
InChIKey
JTSYXNVVWXAZHM-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)NC1CCS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(Nc2cc(O)ccc2)CC1
Calculated Properties
JChem
Acid pKa
9.790735
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.085729435
LogD (pH = 7.4)
-0.07931961
Log P
-0.07745776
Molar Refractivity
58.7837
Polarizability
22.918186
Polar Surface Area
66.4
Rotatable Bonds
2
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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