Molecule

ID:55669

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈Cl₂N₂S
Molecular Mass
317.27712
Exact Mass
316.05677495
Charge
0
InChI
InChI=1S/C14H16N2S.2ClH/c1-10-13(9-15-12-7-8-12)17-14(16-10)11-5-3-2-4-6-11;;/h2-6,12,15H,7-9H2,1H3;2*1H
InChIKey
VVGJDLQNLOEKRR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1CNC1CC1)c1ccccc1.Cl.Cl
Isomeric Smiles
n1c(sc(c1C)CNC1CC1)c1ccccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.039784025
LogD (pH = 7.4)
1.5025167
Log P
2.944532
Molar Refractivity
81.2028
Polarizability
28.31437
Polar Surface Area
24.92
Rotatable Bonds
4
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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