Molecule
ID:10633
General Information
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
HVYOIIIEAVPMCR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])c1ccccc1
Isomeric Smiles
c1cccc(c1)c1cc(c(cc1)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.402784
LogD (pH = 7.4)
3.402784
Log P
3.402784
Molar Refractivity
64.9821
Polarizability
25.650454
Polar Surface Area
55.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...