Molecule

ID:40461

General Information
Structure
Molecular Formula
C₁₃H₇F₃N₂O
Molecular Mass
264.2026896
Exact Mass
264.05104751
Charge
0
InChI
InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChIKey
OOVASHBTYQTRFA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]c(cc1C(F)(F)F)c1ccccc1
Isomeric Smiles
c1c([nH]c(=O)c(c1C(F)(F)F)C#N)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.798187
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1508805
LogD (pH = 7.4)
0.7998071
Log P
1.7344134
Molar Refractivity
63.9965
Polarizability
22.457409
Polar Surface Area
52.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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