Molecule
ID:42666
General Information
Molecular Formula
C₇H₄FN₃O₂
Molecular Mass
181.1239632
Exact Mass
181.0287546
Charge
0
InChI
InChI=1S/C7H4FN3O2/c8-5-1-2-6(11(12)13)7-4(5)3-9-10-7/h1-3H,(H,9,10)
InChIKey
CVMZDSQFDHLYSI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1[nH]nc2)F
Isomeric Smiles
c1(ccc(c2c1cn[nH]2)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
12.116829
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3789922
LogD (pH = 7.4)
1.3789856
Log P
1.3789939
Molar Refractivity
43.6142
Polarizability
16.26666
Polar Surface Area
74.5
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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