Molecule

ID:118009

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂S
Molecular Mass
246.37112
Exact Mass
246.11906959
Charge
0
InChI
InChI=1S/C14H18N2S/c1-10-8-12(9-15)11(2)16(10)13-4-6-14(17-3)7-5-13/h4-8H,9,15H2,1-3H3
InChIKey
ZHHFEZSCYAFCTO-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)n1c(C)cc(c1C)CN
Isomeric Smiles
n1(c(cc(c1C)CN)C)c1ccc(SC)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.98637956
LogD (pH = 7.4)
0.22815247
Log P
2.3633
Molar Refractivity
87.3421
Polarizability
30.148806
Polar Surface Area
30.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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