Molecule

ID:79529

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c1-5(11)8-7(15-2)4-3-6(9(8)12)10(13)14/h3-4,12H,1-2H3
InChIKey
FIVNXYODPHPCLD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1C(=O)C)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)OC)C(=O)C)O)[O-]
Calculated Properties
JChem
Acid pKa
7.219494
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6515322
LogD (pH = 7.4)
1.2667739
Log P
1.6596409
Molar Refractivity
52.2296
Polarizability
19.193829
Polar Surface Area
92.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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