Molecule

ID:96584

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₂N₂O₃
Molecular Mass
312.6560864
Exact Mass
312.01132621
Charge
0
InChI
InChI=1S/C13H7ClF2N2O3/c14-7-1-3-8(4-2-7)17-13(19)11-9(15)5-6-10(12(11)16)18(20)21/h1-6H,(H,17,19)
InChIKey
MPLBMQKIDNSWRE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1F)C(=O)Nc1ccc(cc1)Cl)F)[O-]
Calculated Properties
JChem
Acid pKa
9.910253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8945472
LogD (pH = 7.4)
3.893291
Log P
3.8945634
Molar Refractivity
74.1538
Polarizability
26.293856
Polar Surface Area
74.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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