Molecule

ID:89403

General Information
Structure
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
InChIKey
YRBBMDOBWRUMEZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C)C(=O)C
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(=O)C)C)[O-]
Calculated Properties
JChem
Acid pKa
15.769457
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.984299
LogD (pH = 7.4)
1.984299
Log P
1.984299
Molar Refractivity
47.8225
Polarizability
17.720592
Polar Surface Area
60.21
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
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Molecule Details
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References
Bioactivity
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