Molecule

ID:30772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2
InChIKey
CISTXXCPQIZSIS-UHFFFAOYSA-N
Canonic Smiles
NCCc1csc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1CCN)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.88875633
LogD (pH = 7.4)
0.035766885
Log P
2.1010618
Molar Refractivity
69.0186
Polarizability
23.515059
Polar Surface Area
38.91
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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