Molecule

ID:21739

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H,11,12)
InChIKey
MALMTWYTOBLCBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccccc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(OC(C(=O)O)C)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
2.6643894
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.82601106
LogD (pH = 7.4)
-1.6905905
Log P
1.8023063
Molar Refractivity
49.4202
Polarizability
19.05655
Polar Surface Area
89.67
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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