Molecule

ID:101210

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-12-8-9-3-2-4-10(7-9)11-13-5-6-14-11/h2-7,12H,8H2,1H3
InChIKey
MNTPWZTYKCKBQX-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)c1nccs1
Isomeric Smiles
c1(nccs1)c1cc(CNC)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9791261
LogD (pH = 7.4)
-0.01537518
Log P
2.2151577
Molar Refractivity
69.616
Polarizability
23.597094
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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