Molecule
ID:96122
General Information
Molecular Formula
C₂₂H₁₆F₁₃NO₃
Molecular Mass
589.3465816
Exact Mass
589.09226024
Charge
0
InChI
InChI=1S/C22H16F13NO3/c1-38-14-8-5-9-15(39-2)12(14)10-36-16(37)11-6-3-4-7-13(11)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-9H,10H2,1-2H3,(H,36,37)
InChIKey
URXIISIXXMLFPE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1CNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC
Isomeric Smiles
N(Cc1c(cccc1OC)OC)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
9.359319
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.8377013
LogD (pH = 7.4)
6.8335547
Log P
6.8377547
Molar Refractivity
106.8858
Polarizability
39.034615
Polar Surface Area
47.56
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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