Molecule
ID:76241
General Information
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-2-8(6-10-3-1)9-7-12-5-4-11-9/h1-3,6,9,11H,4-5,7H2
InChIKey
VMUCLRLJLVBTPL-UHFFFAOYSA-N
Canonic Smiles
C1CNC(CS1)c1cccnc1
Isomeric Smiles
N1C(c2cnccc2)CSCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.9600264
LogD (pH = 7.4)
-0.2476165
Log P
0.7348481
Molar Refractivity
52.1794
Polarizability
20.65734
Polar Surface Area
24.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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