Molecule
ID:63337
General Information
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-3-5-1-2-8-7(5)9-4-6/h1-4H,(H,8,9)
InChIKey
INMIPMLIYKQQID-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2cc[nH]c2nc1
Isomeric Smiles
[N+](=O)(c1cc2cc[nH]c2nc1)[O-]
Calculated Properties
JChem
Acid pKa
13.497826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1617814
LogD (pH = 7.4)
1.1617813
Log P
1.1617817
Molar Refractivity
41.2607
Polarizability
15.871887
Polar Surface Area
71.82
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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