Molecule

ID:89176

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂S
Molecular Mass
216.30208
Exact Mass
216.07211939
Charge
0
InChI
InChI=1S/C12H12N2S/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13-14H2
InChIKey
WRRQKFXVKRQPDB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Sc1ccccc1N
Isomeric Smiles
S(c1ccccc1N)c1c(cccc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.498541
LogD (pH = 7.4)
2.5040724
Log P
2.5041435
Molar Refractivity
68.1429
Polarizability
25.266901
Polar Surface Area
52.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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