Molecule

ID:45080

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)6-4-7-5(1-2-13-7)3-8(6)14(15)16/h1-4,13H
InChIKey
RPVSQSQWFUXBNX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2cc[nH]c2cc1C(F)(F)F
Isomeric Smiles
c1(c([N+](=O)[O-])cc2c(c1)[nH]cc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.191461
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8898404
LogD (pH = 7.4)
2.8898404
Log P
2.8898404
Molar Refractivity
50.4429
Polarizability
18.609627
Polar Surface Area
61.61
Rotatable Bonds
2
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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