Molecule

ID:58070

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S
Molecular Mass
257.3061
Exact Mass
257.07217897
Charge
0
InChI
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(14)12-7-5-6-17-8(7)9(13)15-4/h5-6H,1-4H3,(H,12,14)
InChIKey
JEMOHNKXRFEUDT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1NC(=O)OC(C)(C)C
Isomeric Smiles
s1c(c(cc1)NC(=O)OC(C)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.844292
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.800565
LogD (pH = 7.4)
2.8005505
Log P
2.8005652
Molar Refractivity
65.2654
Polarizability
24.629963
Polar Surface Area
64.63
Rotatable Bonds
5
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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