Molecule

ID:112144

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂S
Molecular Mass
196.31244
Exact Mass
196.10341952
Charge
0
InChI
InChI=1S/C10H16N2S/c1-4-7-11-10(13)12(8-5-2)9-6-3/h4-6H,1-3,7-9H2,(H,11,13)
InChIKey
ZHEVXOJWYZGAHS-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=S)N(CC=C)CC=C
Isomeric Smiles
C=CCNC(=S)N(CC=C)CC=C
Calculated Properties
JChem
Acid pKa
14.013673
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.3908088
LogD (pH = 7.4)
2.3908088
Log P
2.3908134
Molar Refractivity
63.3117
Polarizability
24.188076
Polar Surface Area
15.27
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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