Molecule

ID:39416

General Information
Structure
MolImage
Molecular Formula
C₂₅H₁₈F₅NO₄
Molecular Mass
491.406736
Exact Mass
491.11559916
Charge
0
InChI
InChI=1S/C25H18F5NO4/c26-20-17(21(27)23(29)24(30)22(20)28)9-12(10-19(32)33)31-25(34)35-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,18H,9-11H2,(H,31,34)(H,32,33)/t12-/m1/s1
InChIKey
HCBMYXPXBOUBBR-GFCCVEGCSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(c(c(c(c1F)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F)F)F
Calculated Properties
JChem
Acid pKa
3.444019
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.454553
LogD (pH = 7.4)
2.1086078
Log P
5.4999766
Molar Refractivity
114.9024
Polarizability
44.003624
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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