Molecule

ID:87016

General Information
Structure
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
InChIKey
BCAAGQMIPKPDDX-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)C(=O)N)C)[O-]
Calculated Properties
JChem
Acid pKa
13.357907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2772914
LogD (pH = 7.4)
1.2772921
Log P
1.2772917
Molar Refractivity
46.4981
Polarizability
16.868874
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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