Molecule

ID:88748

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-12-8-9-2-4-10(5-3-9)11-13-6-7-14-11/h2-7,12H,8H2,1H3
InChIKey
YRTNMSLOSGSGPS-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)c1nccs1
Isomeric Smiles
n1c(c2ccc(cc2)CNC)scc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9565505
LogD (pH = 7.4)
0.14742461
Log P
2.2151577
Molar Refractivity
69.616
Polarizability
23.596777
Polar Surface Area
24.92
Rotatable Bonds
3
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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