Molecule
ID:52196
General Information
Molecular Formula
C₁₀H₁₄N₂S
Molecular Mass
194.29656
Exact Mass
194.08776946
Charge
0
InChI
InChI=1S/C10H14N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,11,12,13)
InChIKey
HZPCVTKJHKWEDX-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=S)Nc1ccccc1
Isomeric Smiles
N(C(=S)NCCC)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.491689
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.8702438
LogD (pH = 7.4)
2.8669589
Log P
2.8702867
Molar Refractivity
61.7579
Polarizability
23.437906
Polar Surface Area
24.06
Rotatable Bonds
3
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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