Molecule

ID:114643

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-9-4-2-6-12-11(9)13-8-10-5-3-7-14-10/h2-7H,8H2,1H3,(H,12,13)
InChIKey
RDNOIDFMMBNZRF-UHFFFAOYSA-N
Canonic Smiles
Cc1cccnc1NCc1cccs1
Isomeric Smiles
c1(NCc2sccc2)ncccc1C
Calculated Properties
JChem
Acid pKa
19.790716
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7387416
LogD (pH = 7.4)
2.8163114
Log P
2.973585
Molar Refractivity
60.9521
Polarizability
22.416424
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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