Molecule

ID:58093

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₄S
Molecular Mass
346.40082
Exact Mass
346.09872807
Charge
0
InChI
InChI=1S/C17H18N2O4S/c1-4-23-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19-22)24-16(14)18-11(3)20/h5-9,22H,4H2,1-3H3,(H,18,20)/b19-10+
InChIKey
IHTFNFQGKDTXIC-VXLYETTFSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C)sc(c1c1ccccc1)/C(=N/O)/C
Isomeric Smiles
c1(c(NC(=O)C)sc(c1c1ccccc1)/C(=N/O)/C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.758072
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.5142176
LogD (pH = 7.4)
3.4959319
Log P
3.514471
Molar Refractivity
93.1054
Polarizability
36.20731
Polar Surface Area
87.99
Rotatable Bonds
6
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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