Molecule

ID:18600

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁Cl₂N₃O
Molecular Mass
294.22064
Exact Mass
293.10616767
Charge
0
InChI
InChI=1S/C12H19N3O.2ClH/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16;;/h1-4,16H,5-10,13H2;2*1H
InChIKey
HDCSGADNCQRGQT-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1)N.Cl.Cl
Isomeric Smiles
N1(c2ccc(N)cc2)CCN(CC1)CCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2604406
LogD (pH = 7.4)
-0.18527003
Log P
0.4093813
Molar Refractivity
67.5294
Polarizability
25.072962
Polar Surface Area
52.73
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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