Molecule

ID:80880

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₃N₂O₃
Molecular Mass
273.50108
Exact Mass
271.95222513
Charge
0
InChI
InChI=1S/C7H7Cl3N2O3/c1-4(13)15-6(7(8,9)10)12-5(14)2-3-11/h6H,2H2,1H3,(H,12,14)
InChIKey
AADMPHFPLJLCFD-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NC(C(Cl)(Cl)Cl)OC(=O)C
Isomeric Smiles
N(C(C(Cl)(Cl)Cl)OC(=O)C)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
2.697979
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14203998
LogD (pH = 7.4)
-0.14725497
Log P
0.7956225
Molar Refractivity
54.8219
Polarizability
21.42894
Polar Surface Area
79.19
Rotatable Bonds
5
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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