Molecule

ID:98421

General Information
Structure
Molecular Formula
C₇H₄FN₃O₂
Molecular Mass
181.1239632
Exact Mass
181.0287546
Charge
0
InChI
InChI=1S/C7H4FN3O2/c8-5-2-6-4(3-9-10-6)1-7(5)11(12)13/h1-3H,(H,9,10)
InChIKey
CQWPKRSNPVUHQA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2cn[nH]c2cc1F
Isomeric Smiles
[nH]1c2cc(c(cc2cn1)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
12.339647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3789876
LogD (pH = 7.4)
1.3789889
Log P
1.3789939
Molar Refractivity
42.61
Polarizability
16.254217
Polar Surface Area
71.82
Rotatable Bonds
1
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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