Molecule

ID:36839

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₅S
Molecular Mass
324.35224
Exact Mass
324.07799262
Charge
0
InChI
InChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17)
InChIKey
VUDYKUBUYUZITN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)OCC
Isomeric Smiles
c1(c(c(c(C(=O)OCC)s1)C)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.715822
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.123977
LogD (pH = 7.4)
3.1220129
Log P
3.124002
Molar Refractivity
80.8832
Polarizability
30.067255
Polar Surface Area
105.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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