Molecule

ID:66299

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c1-2-8(11-5-1)7-6-9-3-4-10-7/h1-2,5,7,9-10H,3-4,6H2
InChIKey
BFVCDPJJFUPNAQ-UHFFFAOYSA-N
Canonic Smiles
C1CNC(CN1)c1cccs1
Isomeric Smiles
N1C(CNCC1)c1cccs1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0132499
LogD (pH = 7.4)
-0.41898814
Log P
0.9683147
Molar Refractivity
46.6215
Polarizability
18.66454
Polar Surface Area
24.06
Rotatable Bonds
1
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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