Molecule

ID:122744

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉ClN₄O₂
Molecular Mass
322.78996
Exact Mass
322.11965355
Charge
0
InChI
InChI=1S/C15H18N4O2.ClH/c1-12(20)18-14-6-3-2-5-13(14)15(21)17-7-4-9-19-10-8-16-11-19;/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,17,21)(H,18,20);1H
InChIKey
UCGAHSLSWQPZQK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1C(=O)NCCCn1cncc1.Cl
Isomeric Smiles
c1(c(NC(=O)C)cccc1)C(=O)NCCCn1cncc1.Cl
Calculated Properties
JChem
Acid pKa
12.77023
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.36932287
LogD (pH = 7.4)
0.8334921
Log P
0.9021592
Molar Refractivity
81.702
Polarizability
29.987896
Polar Surface Area
76.02
Rotatable Bonds
6
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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