Molecule

ID:9510

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₆NO₂
Molecular Mass
301.1850792
Exact Mass
301.05374785
Charge
0
InChI
InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
InChIKey
NMTMNIDBMOGRKI-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
C(N)(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1274097
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5707
LogD (pH = 7.4)
0.5667274
Log P
0.5707019
Molar Refractivity
57.0637
Polarizability
20.750551
Polar Surface Area
63.32
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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