Molecule
ID:52157
General Information
Molecular Formula
C₈H₁₀N₂S
Molecular Mass
166.2434
Exact Mass
166.05646933
Charge
0
InChI
InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKey
JODPVHLKQIOIIW-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cccc(c1)C
Isomeric Smiles
N(C(=S)N)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
9.546739
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.2806644
LogD (pH = 7.4)
2.2777693
Log P
2.2807016
Molar Refractivity
52.6298
Polarizability
19.66343
Polar Surface Area
38.05
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
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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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