Molecule

ID:82692

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅Cl₃N₄O₂
Molecular Mass
437.707
Exact Mass
436.02605878
Charge
0
InChI
InChI=1S/C19H15Cl3N4O2/c20-15-7-5-13(6-8-15)9-24-25-17(27)11-28-16-4-2-1-3-14(16)10-26-12-23-18(21)19(26)22/h1-9,12H,10-11H2,(H,25,27)
InChIKey
RGJLZYXJMZQFRN-UHFFFAOYSA-N
Canonic Smiles
O=C(COc1ccccc1Cn1cnc(c1Cl)Cl)N/N=C/c1ccc(cc1)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)N/N=C/c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.568249
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.2013507
LogD (pH = 7.4)
4.20282
Log P
4.202865
Molar Refractivity
111.468
Polarizability
42.05055
Polar Surface Area
68.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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