Molecule

ID:41222

General Information
Structure
Molecular Formula
C₁₂H₇Cl₂F₃N₂O
Molecular Mass
323.0979896
Exact Mass
321.98875287
Charge
0
InChI
InChI=1S/C12H7Cl2F3N2O/c13-8-4-7(18)1-2-10(8)20-11-9(14)3-6(5-19-11)12(15,16)17/h1-5H,18H2
InChIKey
MTZUYQAWUPZQOK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)Oc1c(cc(N)cc1)Cl)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.105313
LogD (pH = 7.4)
4.1073046
Log P
4.10733
Molar Refractivity
70.7391
Polarizability
26.03792
Polar Surface Area
48.14
Rotatable Bonds
3
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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