Molecule
ID:67187
General Information
Molecular Formula
C₇H₅N₃O₃
Molecular Mass
179.1329
Exact Mass
179.03309104
Charge
0
InChI
InChI=1S/C7H5N3O3/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChIKey
KIQGBLRPXXDRBZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2c(N)noc2cc1
Isomeric Smiles
o1nc(c2cc(ccc12)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.367459
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.062182
LogD (pH = 7.4)
1.0621848
Log P
1.0621848
Molar Refractivity
45.1621
Polarizability
16.88447
Polar Surface Area
95.19
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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