Molecule

ID:41595

General Information
Structure
Molecular Formula
C₁₄H₁₀F₃NO₃
Molecular Mass
297.2293096
Exact Mass
297.06127785
Charge
0
InChI
InChI=1S/C14H10F3NO3/c15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21/h1-7H,8H2,(H,20,21)
InChIKey
YUYOYZFKVQRFTI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn(c1=O)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(c(=O)n(Cc2cc(ccc2)C(F)(F)F)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9522429
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8747193
LogD (pH = 7.4)
-0.7557158
Log P
2.4301026
Molar Refractivity
69.6026
Polarizability
24.972097
Polar Surface Area
57.61
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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