Molecule

ID:62229

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉Cl₂N₃O
Molecular Mass
328.23686
Exact Mass
327.0905176
Charge
0
InChI
InChI=1S/C15H18ClN3O.ClH/c16-13-3-1-2-4-15(13)20-8-6-12-9-14(19-18-12)11-5-7-17-10-11;/h1-4,9,11,17H,5-8,10H2,(H,18,19);1H
InChIKey
UMQNCDASIMDWQM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1OCCc1[nH]nc(c1)C1CNCC1.Cl
Isomeric Smiles
n1c(cc([nH]1)CCOc1c(Cl)cccc1)C1CNCC1.Cl
Calculated Properties
JChem
Acid pKa
14.893345
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.86145014
LogD (pH = 7.4)
-0.53018636
Log P
2.374524
Molar Refractivity
80.637
Polarizability
30.980244
Polar Surface Area
49.94
Rotatable Bonds
5
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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