Molecule

ID:8921

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)
InChIKey
ZOANOABZUNJOJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1cc(cc(c1)CCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4808772
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.01450452
LogD (pH = 7.4)
-1.3854617
Log P
1.9955469
Molar Refractivity
48.2871
Polarizability
18.311031
Polar Surface Area
80.44
Rotatable Bonds
4
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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