Molecule

ID:6623

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O₂
Molecular Mass
230.1434096
Exact Mass
230.03031207
Charge
0
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2
InChIKey
CSRSFUABKGQLSY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)CC#N)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.665866
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4867728
LogD (pH = 7.4)
2.4865406
Log P
2.4867756
Molar Refractivity
48.6391
Polarizability
17.153196
Polar Surface Area
66.93
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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