Molecule

ID:97365

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈F₅NO₂
Molecular Mass
341.232236
Exact Mass
341.0475196
Charge
0
InChI
InChI=1S/C16H8F5NO2/c1-22-6-5-7-3-2-4-8(14(7)22)16(23)24-15-12(20)10(18)9(17)11(19)13(15)21/h2-6H,1H3
InChIKey
UEOKRSIJVAQHID-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc2c1n(C)cc2)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1F)F)F)F)OC(=O)c1cccc2c1n(cc2)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.670629
LogD (pH = 7.4)
4.670629
Log P
4.670629
Molar Refractivity
74.9261
Polarizability
28.115314
Polar Surface Area
31.23
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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