Molecule

ID:119919

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₂S
Molecular Mass
276.44016
Exact Mass
276.16601978
Charge
0
InChI
InChI=1S/C16H24N2S/c17-14-7-1-2-9-16(14)19-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12,17H2/t13-,15+/m0/s1
InChIKey
MPRLHELMLFULGS-DZGCQCFKSA-N
Canonic Smiles
Nc1ccccc1SC[C@@H]1CCCN2[C@@H]1CCCC2
Isomeric Smiles
N12[C@@H]([C@H](CSc3c(N)cccc3)CCC1)CCCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.22969097
LogD (pH = 7.4)
1.1911198
Log P
3.1078558
Molar Refractivity
85.549
Polarizability
33.029045
Polar Surface Area
29.26
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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