Molecule

ID:95423

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂F₃N₃O₂
Molecular Mass
316.0640496
Exact Mass
314.97891647
Charge
0
InChI
InChI=1S/C9H6Cl2F3N3O2/c10-2-6(18)16-17-8(19)7-5(11)1-4(3-15-7)9(12,13)14/h1,3H,2H2,(H,16,18)(H,17,19)
InChIKey
JJSPQDXZKCOMRS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1cc(cc(c1C(=O)NNC(=O)CCl)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.2488737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0577357
LogD (pH = 7.4)
0.5019423
Log P
1.4218516
Molar Refractivity
61.0051
Polarizability
22.665346
Polar Surface Area
71.09
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
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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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