Molecule

ID:77082

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₆
Molecular Mass
227.17086
Exact Mass
227.04298701
Charge
0
InChI
InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)
InChIKey
WWCMFGBGMJAJRX-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1OC)C(=O)O
Isomeric Smiles
O(c1cc(c(cc1OC)C(=O)O)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
1.7061474
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.0854142
LogD (pH = 7.4)
-2.2710338
Log P
1.2554704
Molar Refractivity
52.5611
Polarizability
19.785162
Polar Surface Area
98.9
Rotatable Bonds
4
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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