Molecule

ID:10099

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-5-7(6-12)8-3-1-2-4-9(8)10(13)14/h1-7H
InChIKey
MXGSZJWKJZPIRF-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccccc1[N+](=O)[O-])C=O
Isomeric Smiles
c1ccc(c(c1)C(C=O)C=O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.4706695
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-2.2306912
LogD (pH = 7.4)
-2.2307634
Log P
0.9684247
Molar Refractivity
49.1312
Polarizability
17.942743
Polar Surface Area
79.96
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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