Molecule

ID:97646

General Information
Structure
Molecular Formula
C₈H₇FN₂O₃
Molecular Mass
198.1511832
Exact Mass
198.04407031
Charge
0
InChI
InChI=1S/C8H7FN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12)
InChIKey
KLHCAOSRFFAKQV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
Isomeric Smiles
Fc1c(cc(cc1)NC(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.938409
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2936423
LogD (pH = 7.4)
1.2936422
Log P
1.2936423
Molar Refractivity
48.4621
Polarizability
16.936422
Polar Surface Area
74.92
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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