Molecule

ID:39438

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂FNO₄
Molecular Mass
419.4448832
Exact Mass
419.15328641
Charge
0
InChI
InChI=1S/C25H22FNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKey
ZZCLRFMQVCVNGD-SFHVURJKSA-N
Canonic Smiles
O=C(N[C@@H](Cc1cccc(c1)F)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
Calculated Properties
JChem
Acid pKa
4.253932
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6613863
LogD (pH = 7.4)
1.9331232
Log P
4.9291687
Molar Refractivity
114.0368
Polarizability
45.07955
Polar Surface Area
75.63
Rotatable Bonds
8
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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