Molecule

ID:130173

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂S
Molecular Mass
298.44568
Exact Mass
298.15036971
Charge
0
InChI
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
InChIKey
YQNWZWMKLDQSAC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1
Isomeric Smiles
Cc1cc(C)ccc1Sc1c(N2CCNCC2)cccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.31
LogD (pH = 5.5)
1.77
Log P
4.76
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.85
Polar Surface Area
15.27
Polarizability
34.58
Molar Refractivity
94.01
LOG S
-4.93
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
References
Bioactivity
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