Molecule
ID:119381
General Information
Molecular Formula
C₁₇H₂₀N₂O₄S
Molecular Mass
348.4167
Exact Mass
348.11437813
Charge
0
InChI
InChI=1S/C17H20N2O4S/c1-23-15(20)10-6-5-9-14-16(19-22)13(11-24-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-9,13,22H,5-6,10-11H2,1H3,(H,18,21)/b14-9-,19-16-
InChIKey
CLTIGQMRSNRISD-MXOJYHIHSA-N
Canonic Smiles
COC(=O)CCC/C=C/1\SCC(\C1=N\O)NC(=O)c1ccccc1
Isomeric Smiles
C\1(=N\O)/C(NC(=O)c2ccccc2)CS/C1=C\CCCC(=O)OC
Calculated Properties
JChem
Acid pKa
10.273768
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3295414
LogD (pH = 7.4)
2.328971
Log P
2.3295488
Molar Refractivity
94.7741
Polarizability
35.898293
Polar Surface Area
87.99
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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