Molecule

ID:30535

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c14-9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)16-8-15-12/h1-7H,8,14H2
InChIKey
QPOCERUJLCNHEI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1ccc2c(c1)OCO2
Isomeric Smiles
c12cc(Oc3ccc(N)cc3)ccc1OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.250864
LogD (pH = 7.4)
2.2676225
Log P
2.2678406
Molar Refractivity
62.7661
Polarizability
24.258415
Polar Surface Area
53.71
Rotatable Bonds
2
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