Molecule

ID:100972

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂S
Molecular Mass
228.31278
Exact Mass
228.07211939
Charge
0
InChI
InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3
InChIKey
SMZHGTXTWIAKGS-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(c2c1cccc2)N(C)C
Isomeric Smiles
c1(c2c(c(N=C=S)cc1)cccc2)N(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0672398
LogD (pH = 7.4)
4.092263
Log P
4.092592
Molar Refractivity
73.9997
Polarizability
28.472387
Polar Surface Area
15.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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