Molecule

ID:89198

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c1-14-8-4-3-6(10(12)13)5-7(8)9(11)15-2/h3-5H,1-2H3
InChIKey
DOBFJVVTBNTGCW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1OC)[N+](=O)[O-]
Isomeric Smiles
O=C(c1c(ccc(c1)[N+](=O)[O-])OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7590357
LogD (pH = 7.4)
1.7590357
Log P
1.7590357
Molar Refractivity
50.867
Polarizability
19.262924
Polar Surface Area
78.67
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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