Molecule

ID:5962

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆Cl₂N₄O₂
Molecular Mass
427.28334
Exact Mass
426.06503113
Charge
0
InChI
InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChIKey
ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
Isomeric Smiles
OCc1cccc(Nc2ncc3cc(c(=O)n(c3n2)C)c2c(Cl)cccc2Cl)c1
Calculated Properties
JChem
Acid pKa
13.117383
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.3596516
LogD (pH = 7.4)
4.3596935
Log P
4.359695
Molar Refractivity
114.6827
Polarizability
42.838337
Polar Surface Area
78.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.99
LOG S
-4.5
Solubility (Water)
1.35e-02 g/l
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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