Molecule

ID:116518

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c1-11-9(12)6-15-8-5-3-2-4-7(8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKey
YADDRFGZTMMLSY-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCC(=O)NC)cccc1
Calculated Properties
JChem
Acid pKa
3.3945556
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2503506
LogD (pH = 7.4)
-2.5618567
Log P
0.84242874
Molar Refractivity
59.0242
Polarizability
22.471746
Polar Surface Area
66.4
Rotatable Bonds
4
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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