Molecule

ID:28798

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11/h1-7,13H,8-9H2
InChIKey
XMGNAIAARHUYBQ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)CNCc1cccs1
Isomeric Smiles
s1c(ccc1)CNCc1cnccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.71156347
LogD (pH = 7.4)
1.0082198
Log P
1.9512767
Molar Refractivity
58.6516
Polarizability
22.879408
Polar Surface Area
24.92
Rotatable Bonds
4
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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