Molecule

ID:42205

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃S
Molecular Mass
277.3388
Exact Mass
277.07726435
Charge
0
InChI
InChI=1S/C14H15NO3S/c1-3-18-14(17)12-11(16)8-19-13(12)15-10-7-5-4-6-9(10)2/h4-7,15H,3,8H2,1-2H3
InChIKey
NDSUQMPUBAWXNV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(SCC1=O)Nc1ccccc1C
Isomeric Smiles
C1(=C(C(=O)OCC)C(=O)CS1)Nc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
3.6836953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3260958
LogD (pH = 7.4)
0.30425823
Log P
3.1117623
Molar Refractivity
87.0889
Polarizability
29.078655
Polar Surface Area
55.4
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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