Molecule

ID:97028

General Information
Structure
Molecular Formula
C₇H₅F₂NO₂
Molecular Mass
173.1169064
Exact Mass
173.02883485
Charge
0
InChI
InChI=1S/C7H5F2NO2/c8-7(9)11-5-3-1-2-4(10)6(5)12-7/h1-3H,10H2
InChIKey
RXIKYXZKSIARLN-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1OC(O2)(F)F
Isomeric Smiles
O1c2cccc(c2OC1(F)F)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.159208
LogD (pH = 7.4)
2.160284
Log P
2.1602976
Molar Refractivity
34.5952
Polarizability
13.628698
Polar Surface Area
44.48
Rotatable Bonds
0
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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