Molecule

ID:12241

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀F₃NO₂
Molecular Mass
305.2513096
Exact Mass
305.06636323
Charge
0
InChI
InChI=1S/C16H10F3NO2/c17-16(18,19)11-5-3-4-10(8-11)13(21)9-15-20-12-6-1-2-7-14(12)22-15/h1-8H,9H2
InChIKey
DSCUBZCFWVJMGX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)C(F)(F)F)Cc1nc2c(o1)cccc2
Isomeric Smiles
C(=O)(Cc1oc2c(n1)cccc2)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.45198
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9671977
LogD (pH = 7.4)
3.9634125
Log P
3.967246
Molar Refractivity
73.2987
Polarizability
28.169209
Polar Surface Area
43.1
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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