Molecule

ID:4735

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₉NO
Molecular Mass
341.1729488
Exact Mass
341.04621786
Charge
0
InChI
InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
InChIKey
VHDRSZOHKKZOQF-UHFFFAOYSA-N
Canonic Smiles
FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
Isomeric Smiles
FC(F)(F)C(O)(C(F)(F)F)c1ccc(cc1)NCC(F)(F)F
Calculated Properties
JChem
Acid pKa
7.508744
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.523244
LogD (pH = 7.4)
3.277784
Log P
3.5274987
Molar Refractivity
58.9778
Polarizability
20.436071
Polar Surface Area
32.26
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.96
LOG S
-3.88
Solubility (Water)
4.49e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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