Molecule
ID:118820
General Information
Molecular Formula
C₇H₇N₃O₃
Molecular Mass
181.14878
Exact Mass
181.0487411
Charge
0
InChI
InChI=1S/C7H7N3O3/c8-5-3-4(7(9)11)1-2-6(5)10(12)13/h1-3H,8H2,(H2,9,11)
InChIKey
VIPAFEMXGAOTSV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(C(=O)N)cc1)N)[O-]
Calculated Properties
JChem
Acid pKa
13.551979
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5849443
LogD (pH = 7.4)
0.5849446
Log P
0.58494437
Molar Refractivity
47.1615
Polarizability
16.293024
Polar Surface Area
114.93
Rotatable Bonds
2
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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