Molecule

ID:86348

General Information
Structure
Molecular Formula
C₂₀H₁₄Cl₂N₄O₂
Molecular Mass
413.25676
Exact Mass
412.04938107
Charge
0
InChI
InChI=1S/C20H14Cl2N4O2/c1-11-7-18(22)26-20(25-11)24-10-14(9-23)19(27)16-8-17(28-12(16)2)13-3-5-15(21)6-4-13/h3-8,10H,1-2H3,(H,24,25,26)
InChIKey
VTPGRXNOPHIMSW-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1cc(oc1C)c1ccc(cc1)Cl
Isomeric Smiles
n1c(cc(nc1N/C=C(/C(=O)c1c(oc(c1)c1ccc(cc1)Cl)C)\C#N)C)Cl
Calculated Properties
JChem
Acid pKa
9.805199
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.164014
LogD (pH = 7.4)
4.1632485
Log P
4.1648803
Molar Refractivity
110.6798
Polarizability
41.464638
Polar Surface Area
91.81
Rotatable Bonds
5
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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