Molecule

ID:50797

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃ClN₂OS
Molecular Mass
208.70892
Exact Mass
208.04371173
Charge
0
InChI
InChI=1S/C7H12N2OS.ClH/c10-6-5-11-7(9-6)1-3-8-4-2-7;/h8H,1-5H2,(H,9,10);1H
InChIKey
XSSPUQBSLMXRMC-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCNCC2.Cl
Isomeric Smiles
C12(NC(=O)CS1)CCNCC2.Cl
Calculated Properties
JChem
Acid pKa
11.707553
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.3066163
LogD (pH = 7.4)
-2.3566694
Log P
-0.111033544
Molar Refractivity
44.5256
Polarizability
17.985384
Polar Surface Area
41.13
Rotatable Bonds
0
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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