Molecule

ID:30854

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-8-7-14-11(13-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3
InChIKey
OQNURMQVBNZKLQ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1scc(n1)C
Isomeric Smiles
n1c(scc1C)c1ccc(cc1)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0636331
LogD (pH = 7.4)
-0.047228392
Log P
1.9139475
Molar Refractivity
69.4329
Polarizability
23.509895
Polar Surface Area
38.91
Rotatable Bonds
2
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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