Molecule

ID:71092

General Information
Structure
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-4-5(8(10)11)2-3-6(9)7-4/h2-3H,1H3,(H,7,9)
InChIKey
AJDDHNXZBGZBJN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1C)O
Isomeric Smiles
c1(ccc(c(n1)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
9.14614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1177231
LogD (pH = 7.4)
1.1102034
Log P
1.1178199
Molar Refractivity
37.1075
Polarizability
13.785158
Polar Surface Area
76.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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