Molecule

ID:52394

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅
Molecular Mass
213.18734
Exact Mass
213.06372246
Charge
0
InChI
InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
InChIKey
WBSCOJBVYHQOFB-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1OC)CO
Isomeric Smiles
C(c1c(cc(c(c1)OC)OC)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
14.20638
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8305377
LogD (pH = 7.4)
0.8305376
Log P
0.83053774
Molar Refractivity
52.1208
Polarizability
19.802954
Polar Surface Area
81.83
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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