Molecule

ID:116955

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂S
Molecular Mass
258.38182
Exact Mass
258.11906959
Charge
0
InChI
InChI=1S/C15H18N2S/c1-2-5-13(6-3-1)11-17-9-8-16-14(12-17)15-7-4-10-18-15/h1-7,10,14,16H,8-9,11-12H2
InChIKey
BBZZPAYGUJCNOB-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CN1CCNC(C1)c1cccs1
Isomeric Smiles
C1(c2sccc2)NCCN(C1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.09024349
LogD (pH = 7.4)
1.4897715
Log P
3.0758357
Molar Refractivity
76.5288
Polarizability
30.120613
Polar Surface Area
15.27
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
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Molecule Details
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References
Bioactivity
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