Molecule

ID:52903

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,9H2,1H3
InChIKey
WYSBWHYLQMVOOL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(=O)C)N
Isomeric Smiles
c1(ccc(c(c1)C(=O)C)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.708121
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2919507
LogD (pH = 7.4)
1.2919515
Log P
1.2919515
Molar Refractivity
47.4817
Polarizability
17.128574
Polar Surface Area
86.23
Rotatable Bonds
2
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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