Molecule

ID:27134

General Information
Structure
MolImage
Molecular Formula
C₈H₈Cl₂N₂O
Molecular Mass
219.06792
Exact Mass
218.00136825
Charge
0
InChI
InChI=1S/C8H8Cl2N2O/c9-6-2-1-5(3-7(6)10)4-8(13)12-11/h1-3H,4,11H2,(H,12,13)
InChIKey
BDVLLZFPIPICSB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(c(ccc(c1)CC(=O)NN)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.008498
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.713888
LogD (pH = 7.4)
1.715545
Log P
1.7156651
Molar Refractivity
53.2815
Polarizability
20.479483
Polar Surface Area
55.12
Rotatable Bonds
2
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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