Molecule

ID:42051

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O
Molecular Mass
288.6529296
Exact Mass
288.02772523
Charge
0
InChI
InChI=1S/C12H8ClF3N2O/c13-8-5-7(12(14,15)16)6-18-11(8)19-10-4-2-1-3-9(10)17/h1-6H,17H2
InChIKey
HMDILVCALCFEHG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1Oc1ccccc1N)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)Oc1c(N)cccc1)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5029945
LogD (pH = 7.4)
3.5032816
Log P
3.5032854
Molar Refractivity
65.9343
Polarizability
24.035301
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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