Molecule

ID:66036

General Information
Structure
Molecular Formula
C₇H₄ClF₃N₂O
Molecular Mass
224.5676696
Exact Mass
223.9964251
Charge
0
InChI
InChI=1S/C7H4ClF3N2O/c8-5-4(6(12)14)3(1-2-13-5)7(9,10)11/h1-2H,(H2,12,14)
InChIKey
MHZFYGMDUWFDLU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(Cl)nccc1C(F)(F)F
Isomeric Smiles
c1(c(C(F)(F)F)ccnc1Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
11.469327
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3082837
LogD (pH = 7.4)
1.3083171
Log P
1.308284
Molar Refractivity
44.8193
Polarizability
15.79106
Polar Surface Area
55.98
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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