Molecule

ID:72091

General Information
Structure
Molecular Formula
C₈H₈Cl₂N₂O
Molecular Mass
219.06792
Exact Mass
218.00136825
Charge
0
InChI
InChI=1S/C8H8Cl2N2O/c1-5(9)8(13)12-7-6(10)3-2-4-11-7/h2-5H,1H3,(H,11,12,13)
InChIKey
MHZTWUUMRFOKHE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ncccc1Cl
Isomeric Smiles
N(C(=O)C(Cl)C)c1ncccc1Cl
Calculated Properties
JChem
Acid pKa
11.308748
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2975543
LogD (pH = 7.4)
2.297839
Log P
2.297894
Molar Refractivity
53.1295
Polarizability
19.979378
Polar Surface Area
41.99
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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