Molecule

ID:100246

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂F₅NO₄
Molecular Mass
389.273496
Exact Mass
389.06864897
Charge
0
InChI
InChI=1S/C17H12F5NO4/c18-11-12(19)14(21)16(15(22)13(11)20)27-17(24)8-1-2-10(23-7-8)26-9-3-5-25-6-4-9/h1-2,7,9H,3-6H2
InChIKey
DOADFHHFWSVLLM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(nc1)OC1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
n1c(ccc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)OC1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5284798
LogD (pH = 7.4)
3.5284908
Log P
3.5284908
Molar Refractivity
82.0382
Polarizability
30.440678
Polar Surface Area
57.65
Rotatable Bonds
5
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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