Molecule

ID:51260

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c1-14-10(12)7-2-3-9-8(6-7)11-4-5-15(9)13/h2-3,6,11H,4-5H2,1H3
InChIKey
ZXMCTTJSFLNWHF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)NCCS2=O
Isomeric Smiles
S1(=O)c2c(cc(C(=O)OC)cc2)NCC1
Calculated Properties
JChem
Acid pKa
11.11534
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.16343711
LogD (pH = 7.4)
0.16350035
Log P
0.16357982
Molar Refractivity
60.7523
Polarizability
22.475046
Polar Surface Area
55.4
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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