Molecule

ID:33486

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₄O₂
Molecular Mass
336.81654
Exact Mass
336.13530361
Charge
0
InChI
InChI=1S/C16H20N4O2.ClH/c1-2-19-6-8-20(9-7-19)11-15-17-16(18-22-15)14-5-3-4-13(10-14)12-21;/h3-5,10,12H,2,6-9,11H2,1H3;1H
InChIKey
SUVQDHOVDWFAQW-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)Cc1onc(n1)c1cccc(c1)C=O.Cl
Isomeric Smiles
n1c(noc1CN1CCN(CC1)CC)c1cc(C=O)ccc1.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.119979985
LogD (pH = 7.4)
1.609666
Log P
2.1322339
Molar Refractivity
97.3376
Polarizability
32.821888
Polar Surface Area
62.47
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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