Molecule

ID:80920

General Information
Structure
Molecular Formula
C₉H₈Cl₂N₂O₂
Molecular Mass
247.07802
Exact Mass
245.99628287
Charge
0
InChI
InChI=1S/C9H8Cl2N2O2/c10-5-8(14)15-13-9(12)6-1-3-7(11)4-2-6/h1-4H,5H2,(H2,12,13)
InChIKey
PKCVQMWJUHGXGA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)O/N=C(/c1ccc(cc1)Cl)\N
Isomeric Smiles
N(=C(\c1ccc(cc1)Cl)/N)/OC(=O)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1668808
LogD (pH = 7.4)
2.1747131
Log P
2.174814
Molar Refractivity
57.7897
Polarizability
22.290693
Polar Surface Area
64.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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