Molecule

ID:73450

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂S
Molecular Mass
228.31278
Exact Mass
228.07211939
Charge
0
InChI
InChI=1S/C13H12N2S/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,14H,7-8H2
InChIKey
XBQSFUJINLTQDK-UHFFFAOYSA-N
Canonic Smiles
c1csc(c1)C1=Nc2ccccc2NCC1
Isomeric Smiles
N1=C(c2cccs2)CCNc2ccccc12
Calculated Properties
JChem
Acid pKa
10.765717
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.016243
LogD (pH = 7.4)
3.016648
Log P
3.016653
Molar Refractivity
70.4304
Polarizability
25.212786
Polar Surface Area
24.39
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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