Molecule

ID:17502

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂S
Molecular Mass
216.30208
Exact Mass
216.07211939
Charge
0
InChI
InChI=1S/C12H12N2S/c13-12-14-11(7-15-12)10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H2,13,14)
InChIKey
UTLBANDCGLMTCE-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)CCC2
Isomeric Smiles
c1(c2csc(n2)N)cc2c(cc1)CCC2
Calculated Properties
JChem
Acid pKa
16.706095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5125651
LogD (pH = 7.4)
3.5279243
Log P
3.5281239
Molar Refractivity
63.0855
Polarizability
24.829617
Polar Surface Area
38.91
Rotatable Bonds
1
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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