Molecule

ID:36840

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₄S
Molecular Mass
323.36748
Exact Mass
323.09397704
Charge
0
InChI
InChI=1S/C14H17N3O4S/c1-5-21-14(20)10-8(2)11(13(19)17(3)4)22-12(10)16-9(18)6-7-15/h5-6H2,1-4H3,(H,16,18)
InChIKey
MJFDZBKJWWADMF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)N(C)C
Isomeric Smiles
c1(c(c(c(NC(=O)CC#N)s1)C(=O)OCC)C)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
9.778535
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.061688
LogD (pH = 7.4)
2.059987
Log P
2.0617096
Molar Refractivity
82.9811
Polarizability
30.297344
Polar Surface Area
99.5
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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