Molecule

ID:74512

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)
InChIKey
RRQDYEMTBDVXQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)OCCC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.059621
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9373888
LogD (pH = 7.4)
-1.9965173
Log P
1.4705548
Molar Refractivity
50.6299
Polarizability
19.053831
Polar Surface Area
92.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation