Molecule
ID:79237
General Information
Molecular Formula
C₁₂H₈N₂S
Molecular Mass
212.27032
Exact Mass
212.04081927
Charge
0
InChI
InChI=1S/C12H8N2S/c1-2-5-10-9(4-1)13-8-11(14-10)12-6-3-7-15-12/h1-8H
InChIKey
ADGDUIDDAMQKAG-UHFFFAOYSA-N
Canonic Smiles
c1csc(c1)c1cnc2c(n1)cccc2
Isomeric Smiles
n1c2c(ncc1c1cccs1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1092842
LogD (pH = 7.4)
3.1093018
Log P
3.109302
Molar Refractivity
59.1045
Polarizability
25.76179
Polar Surface Area
25.78
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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