Molecule

ID:34543

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂S
Molecular Mass
196.31244
Exact Mass
196.10341952
Charge
0
InChI
InChI=1S/C10H16N2S/c1-2-10(13-9-1)3-6-12-7-4-11-5-8-12/h1-2,9,11H,3-8H2
InChIKey
PAVBVPAOAVNWGK-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)CCc1cccs1
Isomeric Smiles
C1N(CCNC1)CCc1cccs1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7199248
LogD (pH = 7.4)
-0.3646074
Log P
1.5802568
Molar Refractivity
57.1114
Polarizability
22.269781
Polar Surface Area
15.27
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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