Molecule

ID:58352

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅FN₂O₃
Molecular Mass
278.2789032
Exact Mass
278.10667057
Charge
0
InChI
InChI=1S/C14H15FN2O3/c1-14(2)7-10(6-11(18)8-14)16-12-4-3-9(15)5-13(12)17(19)20/h3-6,16H,7-8H2,1-2H3
InChIKey
VVVDNTKCWUSDAS-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(Nc2ccc(cc2[N+](=O)[O-])F)CC(C1)(C)C
Isomeric Smiles
C1C(CC(=CC1=O)Nc1c(cc(cc1)F)[N+](=O)[O-])(C)C
Calculated Properties
JChem
Acid pKa
13.472924
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4133177
LogD (pH = 7.4)
3.4133172
Log P
3.4133177
Molar Refractivity
75.9423
Polarizability
26.89888
Polar Surface Area
74.92
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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