Molecule

ID:44234

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-6(11)7-3-4-8(10(12)13)9(5-7)14-2/h3-5H,1-2H3
InChIKey
QGZZCBCLSMAVSE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])C(=O)C
Isomeric Smiles
c1(c(ccc(c1)C(=O)C)[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
15.527317
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3132063
LogD (pH = 7.4)
1.3132062
Log P
1.3132063
Molar Refractivity
50.2487
Polarizability
18.519241
Polar Surface Area
72.12
Rotatable Bonds
3
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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