Molecule

ID:34063

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Cl₂N₃
Molecular Mass
288.21606
Exact Mass
287.09560298
Charge
0
InChI
InChI=1S/C13H17N3.2ClH/c14-9-11-1-3-12(4-2-11)10-16-7-5-13(15)6-8-16;;/h1-4,13H,5-8,10,15H2;2*1H
InChIKey
PEYNABVSERZDTP-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)Cc1ccc(cc1)C#N.Cl.Cl
Isomeric Smiles
C1N(CCC(C1)N)Cc1ccc(cc1)C#N.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.9820173
LogD (pH = 7.4)
-2.0509815
Log P
0.98191655
Molar Refractivity
65.7041
Polarizability
25.55143
Polar Surface Area
53.05
Rotatable Bonds
2
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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