Molecule

ID:54648

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂S
Molecular Mass
236.71902
Exact Mass
236.03862635
Charge
0
InChI
InChI=1S/C8H12N2O2S.ClH/c1-4-12-7(11)6-5(2)10-8(9-3)13-6;/h4H2,1-3H3,(H,9,10);1H
InChIKey
JTCKHJPPLZPUHI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)NC.Cl
Isomeric Smiles
c1(c(nc(s1)NC)C)C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
15.310955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4131099
LogD (pH = 7.4)
1.4131606
Log P
1.4131613
Molar Refractivity
52.083
Polarizability
19.205038
Polar Surface Area
51.22
Rotatable Bonds
4
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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