Molecule
ID:98224
General Information
Molecular Formula
C₆H₄ClFN₂O₂
Molecular Mass
190.5595632
Exact Mass
189.99453328
Charge
0
InChI
InChI=1S/C6H4ClFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
InChIKey
LPVHTLPXIISIRD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Cl)c(cc1F)N
Isomeric Smiles
[N+](=O)(c1cc(c(cc1F)N)Cl)[O-]
Calculated Properties
JChem
Acid pKa
16.306156
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8310506
LogD (pH = 7.4)
1.8310506
Log P
1.8310506
Molar Refractivity
43.1043
Polarizability
15.154849
Polar Surface Area
71.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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