Molecule

ID:97515

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClF₇N₂O
Molecular Mass
376.6572424
Exact Mass
376.02133811
Charge
0
InChI
InChI=1S/C13H8ClF7N2O/c1-24-7-4-2-6(3-5-7)9-8(14)10(23-22-9)11(15,16)12(17,18)13(19,20)21/h2-5H,1H3,(H,22,23)
InChIKey
HYINKJGWZOYFDE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
[nH]1nc(C(C(C(F)(F)F)(F)F)(F)F)c(c1c1ccc(cc1)OC)Cl
Calculated Properties
JChem
Acid pKa
12.287194
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.956013
LogD (pH = 7.4)
4.9560084
Log P
4.956014
Molar Refractivity
70.9648
Polarizability
26.904942
Polar Surface Area
37.91
Rotatable Bonds
5
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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