Molecule

ID:81622

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₂N₄O₂
Molecular Mass
353.20326
Exact Mass
352.04938107
Charge
0
InChI
InChI=1S/C15H14Cl2N4O2/c1-9-12(14(17)21(2)19-9)7-8-13(22)23-20-15(18)10-3-5-11(16)6-4-10/h3-8H,1-2H3,(H2,18,20)
InChIKey
KVCAGFZDISRVLS-UHFFFAOYSA-N
Canonic Smiles
O=C(/C=C/c1c(C)nn(c1Cl)C)O/N=C(/c1ccc(cc1)Cl)\N
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/C(=O)O/N=C(/c1ccc(cc1)Cl)\N)Cl)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1004856
LogD (pH = 7.4)
3.108419
Log P
3.108521
Molar Refractivity
101.7535
Polarizability
33.92238
Polar Surface Area
82.5
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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