Molecule

ID:131858

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₄F₅NO₄
Molecular Mass
463.353576
Exact Mass
463.08429903
Charge
0
InChI
InChI=1S/C23H14F5NO4/c24-17-18(25)20(27)22(21(28)19(17)26)33-16(30)9-29-23(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,29,31)
InChIKey
LBSDTBJWUJIFBO-UHFFFAOYSA-N
Canonic Smiles
O=C(NCC(=O)Oc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c1ccccc1C2COC(=O)NCC(=O)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
10.520953
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9939113
LogD (pH = 7.4)
4.9936237
Log P
4.993915
Molar Refractivity
105.7119
Polarizability
40.591217
Polar Surface Area
64.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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