Molecule

ID:80026

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆Cl₃N₃O₂
Molecular Mass
412.69754
Exact Mass
411.03080981
Charge
0
InChI
InChI=1S/C18H16Cl3N3O2/c1-26-14-9-7-12(8-10-14)15-11-16(18(19,20)21)24(23-15)17(25)22-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,22,25)
InChIKey
APEKWBLEXXFXTB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1=NN(C(C1)C(Cl)(Cl)Cl)C(=O)Nc1ccccc1
Isomeric Smiles
N1(N=C(c2ccc(cc2)OC)CC1C(Cl)(Cl)Cl)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.15748
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.501072
LogD (pH = 7.4)
4.5010667
Log P
4.5010743
Molar Refractivity
105.6405
Polarizability
39.55559
Polar Surface Area
53.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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