Molecule

ID:120682

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-17-12-6-8(13(15)16)2-4-10(12)11-5-3-9(7-14)18-11/h2-6,14H,7H2,1H3
InChIKey
OOCLDNHWEUYUES-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1c1ccc(o1)CO)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(c2oc(cc2)CO)cc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
13.744016
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6156821
LogD (pH = 7.4)
1.6156819
Log P
1.6156821
Molar Refractivity
64.0664
Polarizability
25.0106
Polar Surface Area
88.42
Rotatable Bonds
4
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