Molecule

ID:79269

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈Cl₂N₄O₂
Molecular Mass
369.24572
Exact Mass
368.0806812
Charge
0
InChI
InChI=1S/C16H18Cl2N4O2/c1-16(2,10-17)15(24)20-21(3)12-9-19-22(14(23)13(12)18)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,20,24)
InChIKey
QQYLNYFPHILDTL-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)NN(c1cnn(c(=O)c1Cl)c1ccccc1)C)(C)C
Isomeric Smiles
n1(c2ccccc2)c(=O)c(c(cn1)N(NC(=O)C(CCl)(C)C)C)Cl
Calculated Properties
JChem
Acid pKa
9.777294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.443244
LogD (pH = 7.4)
2.441654
Log P
2.4432642
Molar Refractivity
95.22
Polarizability
35.787132
Polar Surface Area
65.01
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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