Molecule

ID:129609

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉ClN₄O₂
Molecular Mass
394.85416
Exact Mass
394.11965355
Charge
0
InChI
InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKey
HJSQVJOROCIILI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(C)c1c2c(CC(=O)N(C)C)nn(c1=O)c1ccccc1
Isomeric Smiles
Cn1c2cc(Cl)ccc2c2c1c(=O)n(nc2CC(=O)N(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.362876
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0957904
LogD (pH = 7.4)
3.0957856
Log P
3.0957904
Molar Refractivity
109.2958
Polarizability
42.17127
Polar Surface Area
57.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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