Molecule

ID:52378

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₂N₄
Molecular Mass
215.03946
Exact Mass
213.98130151
Charge
0
InChI
InChI=1S/C7H4Cl2N4/c8-5-3-1-2-4(6(5)9)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
InChIKey
OICQEAMHYWSULT-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1Cl)c1nnn[nH]1
Isomeric Smiles
[nH]1nnnc1c1c(c(ccc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.1169877
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2628175
LogD (pH = 7.4)
0.859086
Log P
2.4618952
Molar Refractivity
63.0298
Polarizability
19.531708
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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