Molecule

ID:8879

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O
Molecular Mass
216.1598896
Exact Mass
216.05104751
Charge
0
InChI
InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
InChIKey
CQBBWSPMEJVWQE-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1cccc(c1=O)C(F)(F)F
Isomeric Smiles
c1cn(c(=O)c(c1)C(F)(F)F)CCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.77346045
LogD (pH = 7.4)
0.77346045
Log P
0.77346045
Molar Refractivity
47.9949
Polarizability
16.67162
Polar Surface Area
44.1
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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