Molecule

ID:108859

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey
LIVYMRJSNFHYEN-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(C)c(c(n1)O)[N+](=O)[O-]
Isomeric Smiles
Cc1c(c(O)nc(O)n1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.383629
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7871471
LogD (pH = 7.4)
0.7828054
Log P
0.7872027
Molar Refractivity
38.8598
Polarizability
13.702766
Polar Surface Area
112.06
Rotatable Bonds
1
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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