Molecule

ID:99883

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)5-15-8-2-1-7(14)3-6(8)4-13/h1-3H,5,14H2
InChIKey
VGDCFDPLGVICBG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(N)ccc1OCC(F)(F)F
Isomeric Smiles
N#Cc1c(ccc(c1)N)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.85761
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7954878
LogD (pH = 7.4)
1.7978113
Log P
1.7978411
Molar Refractivity
48.3933
Polarizability
17.112556
Polar Surface Area
59.04
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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