Molecule

ID:39019

General Information
Structure
Molecular Formula
C₂₅H₂₀F₃NO₄
Molecular Mass
455.4258096
Exact Mass
455.13444279
Charge
0
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-1-7-15(21)13-22(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKey
KSQOLKMHJFBQNA-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccccc1C(F)(F)F)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0135784
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.083042
LogD (pH = 7.4)
2.4282603
Log P
5.579492
Molar Refractivity
115.1698
Polarizability
44.564503
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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