Molecule

ID:36834

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c1-4-8-7(2)18-11(10(8)12(16)17-3)14-9(15)5-6-13/h4-5H2,1-3H3,(H,14,15)
InChIKey
WSRWVTILTMZNLG-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(c(c1C(=O)OC)CC)C
Isomeric Smiles
c1(c(c(c(C)s1)CC)C(=O)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.057887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3648877
LogD (pH = 7.4)
3.363993
Log P
3.3648992
Molar Refractivity
69.2339
Polarizability
25.457615
Polar Surface Area
79.19
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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