Molecule

ID:67783

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey
LWIOFILTAJJDLA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1C)[N+](=O)[O-]
Isomeric Smiles
C(=O)(Cc1c(c(ccc1)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
3.46947
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.04339388
LogD (pH = 7.4)
-1.3198806
Log P
2.0643997
Molar Refractivity
48.7273
Polarizability
18.239845
Polar Surface Area
80.44
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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