Molecule

ID:89995

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c1-2-15-8-5-6(10(13)14)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
BSIOETYGDXDWBR-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
O(c1cc(ccc1C(=O)O)[N+](=O)[O-])CC
Calculated Properties
JChem
Acid pKa
2.9482384
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.73956287
LogD (pH = 7.4)
-1.7104733
Log P
1.7699496
Molar Refractivity
50.8465
Polarizability
19.030378
Polar Surface Area
89.67
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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