Molecule

ID:26378

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃S
Molecular Mass
277.3388
Exact Mass
277.07726435
Charge
0
InChI
InChI=1S/C14H15NO3S/c1-3-18-10-6-4-9(5-7-10)11-8-19-13(15)12(11)14(16)17-2/h4-8H,3,15H2,1-2H3
InChIKey
OEDVTWVEOVWCLI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1csc(c1C(=O)OC)N
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)OCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.610605
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.590597
LogD (pH = 7.4)
3.590597
Log P
3.590597
Molar Refractivity
75.3974
Polarizability
29.850643
Polar Surface Area
61.55
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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