Molecule

ID:39608

General Information
Structure
Molecular Formula
C₁₂H₈ClF₃N₂O₃
Molecular Mass
320.6517296
Exact Mass
320.01755447
Charge
0
InChI
InChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKey
CTNOWZKNZZFOFF-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Oc1n(C)nc(c1C(=O)O)C(F)(F)F
Isomeric Smiles
c1(c(c(n(n1)C)Oc1cc(Cl)ccc1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.995094
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.001803
LogD (pH = 7.4)
0.3541246
Log P
3.5160105
Molar Refractivity
78.1182
Polarizability
24.939903
Polar Surface Area
64.35
Rotatable Bonds
4
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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