Molecule

ID:113842

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂S
Molecular Mass
252.33418
Exact Mass
252.07211939
Charge
0
InChI
InChI=1S/C15H12N2S/c16-13-8-4-7-12(9-13)14-10-18-15(17-14)11-5-2-1-3-6-11/h1-10H,16H2
InChIKey
YYUPEYOWOHWJFZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1csc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1c1cc(N)ccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8527644
LogD (pH = 7.4)
3.8608544
Log P
3.8609586
Molar Refractivity
85.8326
Polarizability
30.553495
Polar Surface Area
38.91
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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