Molecule
ID:67684
General Information
Molecular Formula
C₈H₆FNO₄
Molecular Mass
199.1359432
Exact Mass
199.0280859
Charge
0
InChI
InChI=1S/C8H6FNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3
InChIKey
VEKYKLDXYNUERO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1F)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(c(ccc1)[N+](=O)[O-])F)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.059409
LogD (pH = 7.4)
2.059409
Log P
2.059409
Molar Refractivity
44.6202
Polarizability
16.527811
Polar Surface Area
69.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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