Molecule

ID:24844

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂S
Molecular Mass
176.66706
Exact Mass
176.01749698
Charge
0
InChI
InChI=1S/C6H8N2S.ClH/c1-2-3-7-6-8-4-5-9-6;/h2,4-5H,1,3H2,(H,7,8);1H
InChIKey
PTUISHOUHZCJFS-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1nccs1.Cl
Isomeric Smiles
c1(nccs1)NCC=C.Cl
Calculated Properties
JChem
Acid pKa
15.171252
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5092993
LogD (pH = 7.4)
1.5201758
Log P
1.5203166
Molar Refractivity
40.0962
Polarizability
14.522482
Polar Surface Area
24.92
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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