Molecule

ID:69735

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c11-9(12)4-5-15-8-3-1-2-7(6-8)10(13)14/h1-3,6H,4-5H2,(H,11,12)
InChIKey
XNYOLXUXRGLEAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(CCOc1cc(ccc1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.2159214
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.79176885
LogD (pH = 7.4)
-1.972045
Log P
1.4705548
Molar Refractivity
49.6257
Polarizability
19.054502
Polar Surface Area
89.67
Rotatable Bonds
5
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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