Molecule

ID:76237

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-2-8(6-10-3-1)9-7-11-4-5-12-9/h1-3,6,9,11H,4-5,7H2
InChIKey
BMYYUGOVEFECNJ-UHFFFAOYSA-N
Canonic Smiles
C1CSC(CN1)c1cccnc1
Isomeric Smiles
S1C(c2cnccc2)CNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2912421
LogD (pH = 7.4)
-0.7653584
Log P
0.70902383
Molar Refractivity
52.1516
Polarizability
20.660355
Polar Surface Area
24.92
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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