Molecule

ID:39768

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃NO₃
Molecular Mass
331.6743696
Exact Mass
331.02230549
Charge
0
InChI
InChI=1S/C14H9ClF3NO3/c1-21-13(20)8-2-4-10(5-3-8)22-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3
InChIKey
QMSWRFVDAZACNC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)Oc1ccc(C(=O)OC)cc1)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.335688
LogD (pH = 7.4)
4.335688
Log P
4.335688
Molar Refractivity
73.2592
Polarizability
27.396172
Polar Surface Area
48.42
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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