Molecule

ID:9629

General Information
Structure
Molecular Formula
C₇H₅F₂NO₃
Molecular Mass
189.1163064
Exact Mass
189.02374947
Charge
0
InChI
InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-2-5(4-6)10(11)12/h1-4,7H
InChIKey
NYVCZALWNPMMSQ-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cccc(c1)[N+](=O)[O-])F
Isomeric Smiles
c1ccc(cc1[N+](=O)[O-])OC(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.682317
LogD (pH = 7.4)
2.682317
Log P
2.682317
Molar Refractivity
39.8548
Polarizability
14.485151
Polar Surface Area
55.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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