Molecule

ID:75329

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChIKey
VSPOTMOYDHRALZ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1)C(=O)CC)[O-]
Calculated Properties
JChem
Acid pKa
16.148848
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1714134
LogD (pH = 7.4)
2.1714134
Log P
2.1714134
Molar Refractivity
47.4082
Polarizability
17.792421
Polar Surface Area
60.21
Rotatable Bonds
3
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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