Molecule

ID:24162

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀Cl₃N₃O
Molecular Mass
328.6657
Exact Mass
327.06719532
Charge
0
InChI
InChI=1S/C12H18ClN3O.2ClH/c13-11-9-10(14)1-2-12(11)16-5-3-15(4-6-16)7-8-17;;/h1-2,9,17H,3-8,14H2;2*1H
InChIKey
LIJSBTQLRDCYJK-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1Cl)N.Cl.Cl
Isomeric Smiles
N1(c2c(cc(cc2)N)Cl)CCN(CC1)CCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.47282672
LogD (pH = 7.4)
0.89609414
Log P
1.013426
Molar Refractivity
72.3342
Polarizability
26.951502
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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