Molecule

ID:97039

General Information
Structure
MolImage
Molecular Formula
C₈H₇FN₂O₂
Molecular Mass
182.1517832
Exact Mass
182.04915569
Charge
0
InChI
InChI=1S/C8H7FN2O2/c9-6-1-3-7(4-2-6)11-8(12)5-10-13/h1-5,13H,(H,11,12)
InChIKey
DXSBFTGUEOWLSD-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccc(cc1)F
Isomeric Smiles
N(c1ccc(cc1)F)C(=O)/C=N/O
Calculated Properties
JChem
Acid pKa
5.2773576
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0293754
LogD (pH = 7.4)
-0.4806721
Log P
1.4528086
Molar Refractivity
45.8154
Polarizability
16.401228
Polar Surface Area
61.69
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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