Molecule

ID:13774

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₃
Molecular Mass
169.13808
Exact Mass
169.0487411
Charge
0
InChI
InChI=1S/C6H7N3O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3,(H2,7,8)
InChIKey
RDJILYVRVOTMTQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)N)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(n1)OC)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.579884
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5478735
LogD (pH = 7.4)
1.5478754
Log P
1.5478754
Molar Refractivity
42.0122
Polarizability
15.094146
Polar Surface Area
91.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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