Molecule

ID:96204

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FN₃O₄
Molecular Mass
279.2239032
Exact Mass
279.06553404
Charge
0
InChI
InChI=1S/C12H10FN3O4/c1-2-20-12(17)8(6-14)7-15-11-5-9(16(18)19)3-4-10(11)13/h3-5,7,15H,2H2,1H3
InChIKey
XLNLNUUTCPUNBQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(N/C=C(/C(=O)OCC)\C#N)c(cc1)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)F)N/C=C(/C(=O)OCC)\C#N)[O-]
Calculated Properties
JChem
Acid pKa
10.936571
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0074153
LogD (pH = 7.4)
2.0072968
Log P
2.0074167
Molar Refractivity
69.372
Polarizability
24.626328
Polar Surface Area
107.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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