Molecule

ID:135910

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂N₄O₂
Molecular Mass
291.13388
Exact Mass
290.033731
Charge
0
InChI
InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)
InChIKey
MCSPBPXATWBACD-UHFFFAOYSA-N
Canonic Smiles
NC(=N)N/N=C/c1c(Cl)cccc1Cl.CC(=O)O
Isomeric Smiles
c1cc(c(c(c1)Cl)/C=N/NC(=N)N)Cl.CC(=O)O
Calculated Properties
JChem
Acid pKa
19.691013
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.05313635
LogD (pH = 7.4)
1.3369149
Log P
2.1753323
Molar Refractivity
79.0603
Polarizability
21.562864
Polar Surface Area
74.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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