Molecule

ID:34453

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClFN₂O₃
Molecular Mass
282.6549232
Exact Mass
282.02074803
Charge
0
InChI
InChI=1S/C12H8ClFN2O3/c13-11-6-9(1-2-12(11)14)19-10-4-7(15)3-8(5-10)16(17)18/h1-6H,15H2
InChIKey
OQKSGEFVSDQJGA-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Oc2ccc(c(c2)Cl)F)cc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(cc(c1)N)Oc1cc(c(cc1)F)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3313074
LogD (pH = 7.4)
3.3313375
Log P
3.331338
Molar Refractivity
69.3451
Polarizability
25.36739
Polar Surface Area
81.07
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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