Molecule

ID:52030

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂S
Molecular Mass
172.29104
Exact Mass
172.10341952
Charge
0
InChI
InChI=1S/C8H16N2S/c1-4-7-9-8(11)10(5-2)6-3/h4H,1,5-7H2,2-3H3,(H,9,11)
InChIKey
QADMBPYDNAHONY-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=S)NCC=C)CC
Isomeric Smiles
N(C(=S)N(CC)CC)CC=C
Calculated Properties
JChem
Acid pKa
14.166498
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
1.6419263
LogD (pH = 7.4)
1.6419263
Log P
1.6419296
Molar Refractivity
54.4835
Polarizability
20.95974
Polar Surface Area
15.27
Rotatable Bonds
4
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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