Molecule

ID:62586

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O₂
Molecular Mass
234.1751696
Exact Mass
234.0616122
Charge
0
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)8-5-2-1-3-6(5)14(13-8)4-7(15)16/h1-4H2,(H,15,16)
InChIKey
JJVIKYVCIPXTOK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c2c1CCC2)C(F)(F)F
Isomeric Smiles
c1(nn(c2c1CCC2)CC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4572947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.118576564
LogD (pH = 7.4)
-1.4732682
Log P
1.9145672
Molar Refractivity
59.5604
Polarizability
17.488937
Polar Surface Area
55.12
Rotatable Bonds
3
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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