Molecule

ID:99451

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂F₅NO₃
Molecular Mass
373.274096
Exact Mass
373.07373435
Charge
0
InChI
InChI=1S/C17H12F5NO3/c18-11-12(19)14(21)16(15(22)13(11)20)26-17(24)9-3-1-2-4-10(9)23-5-7-25-8-6-23/h1-4H,5-8H2
InChIKey
SMSUNMKSTOOWTF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1c(cccc1)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.2377343
LogD (pH = 7.4)
4.2377343
Log P
4.2377343
Molar Refractivity
82.446
Polarizability
29.82933
Polar Surface Area
38.77
Rotatable Bonds
4
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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