Molecule

ID:4540

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃NO₃
Molecular Mass
261.1972096
Exact Mass
261.06127785
Charge
0
InChI
InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
InChIKey
NBNFAYOWJREHBN-VIZOYTHASA-N
Canonic Smiles
OC(=O)CCO/N=C/c1ccccc1C(F)(F)F
Isomeric Smiles
c1cc(c(cc1)C(F)(F)F)/C=N/OCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8678453
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0228589
LogD (pH = 7.4)
-0.5671266
Log P
2.5617585
Molar Refractivity
57.7037
Polarizability
20.959867
Polar Surface Area
58.89
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.57
LOG S
-3.52
Solubility (Water)
7.91e-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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