Molecule

ID:26864

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂OS
Molecular Mass
268.76242
Exact Mass
268.04371173
Charge
0
InChI
InChI=1S/C12H13ClN2OS/c1-7-2-3-8-9(6-14)12(15-11(16)5-13)17-10(8)4-7/h7H,2-5H2,1H3,(H,15,16)
InChIKey
LVZDTXOTROOIDQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C#N)CCC(C2)C
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.227266
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.422539
LogD (pH = 7.4)
3.4219332
Log P
3.4225469
Molar Refractivity
69.6304
Polarizability
25.91844
Polar Surface Area
52.89
Rotatable Bonds
2
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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