Molecule

ID:41015

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c12-9(6-15-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
InChIKey
ABHZTPDZBMDHPI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CSCC(=O)O
Isomeric Smiles
C(=O)(Nc1ccccc1)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9692488
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5478469
LogD (pH = 7.4)
-2.1852617
Log P
0.99118024
Molar Refractivity
59.6334
Polarizability
22.504644
Polar Surface Area
66.4
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
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Molecule Details
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References
Bioactivity
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