Molecule

ID:36886

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃S
Molecular Mass
238.263
Exact Mass
238.04121319
Charge
0
InChI
InChI=1S/C10H10N2O3S/c1-2-15-10(14)7-4-6-16-9(7)12-8(13)3-5-11/h4,6H,2-3H2,1H3,(H,12,13)
InChIKey
WHMKXHGIDZJVHA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccsc1NC(=O)CC#N
Isomeric Smiles
c1(c(C(=O)OCC)ccs1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.950019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1178417
LogD (pH = 7.4)
2.116695
Log P
2.1178563
Molar Refractivity
59.284
Polarizability
21.968796
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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