Molecule

ID:67350

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-4-5(9(10)11)2-3-6(7)8-4/h2-3H,1H3,(H2,7,8)
InChIKey
BGMZTBKXOFFTBJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1C)N
Isomeric Smiles
c1(c(ccc(n1)N)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5911352
LogD (pH = 7.4)
0.59244263
Log P
0.5924593
Molar Refractivity
39.827
Polarizability
14.275126
Polar Surface Area
82.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.882784
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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