Molecule

ID:23915

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂S
Molecular Mass
228.74162
Exact Mass
228.04879711
Charge
0
InChI
InChI=1S/C10H12N2S.ClH/c11-5-6-13-10-7-12-9-4-2-1-3-8(9)10;/h1-4,7,12H,5-6,11H2;1H
InChIKey
ZSXXRNUKFPTKFH-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c[nH]c2c1cccc2.Cl
Isomeric Smiles
[nH]1cc(c2c1cccc2)SCCN.Cl
Calculated Properties
JChem
Acid pKa
15.630517
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.3440862
LogD (pH = 7.4)
-0.4028489
Log P
1.6435558
Molar Refractivity
58.0564
Polarizability
23.872684
Polar Surface Area
41.81
Rotatable Bonds
3
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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