Molecule

ID:95435

General Information
Structure
Molecular Formula
C₇H₄ClF₃N₂O
Molecular Mass
224.5676696
Exact Mass
223.9964251
Charge
0
InChI
InChI=1S/C7H4ClF3N2O/c8-5-1-4(7(9,10)11)2-12-6(5)13-3-14/h1-3H,(H,12,13,14)
InChIKey
VSCDUYMXABRVQB-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)NC=O
Calculated Properties
JChem
Acid pKa
11.869414
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.020905
LogD (pH = 7.4)
2.0209212
Log P
2.0209358
Molar Refractivity
45.3656
Polarizability
15.920064
Polar Surface Area
41.99
Rotatable Bonds
2
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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