Molecule

ID:34919

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂S
Molecular Mass
286.43498
Exact Mass
286.15036971
Charge
0
InChI
InChI=1S/C17H22N2S/c1-2-5-15(6-3-1)14-19-10-8-16(9-11-19)18-13-17-7-4-12-20-17/h1-7,12,16,18H,8-11,13-14H2
InChIKey
YYKKOYCTVRVFSR-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CN1CCC(CC1)NCc1cccs1
Isomeric Smiles
N1(Cc2ccccc2)CCC(NCc2sccc2)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8384262
LogD (pH = 7.4)
0.6685095
Log P
3.1957552
Molar Refractivity
86.2596
Polarizability
33.812283
Polar Surface Area
15.27
Rotatable Bonds
5
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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