Molecule

ID:35958

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-13-9-5-4-6-11(15-2)8(9)7-10(13)12(14)16-3/h4-7H,1-3H3
InChIKey
JUWHKCSKYDXOCV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(n1C)cccc2OC
Isomeric Smiles
c1ccc2n(c(cc2c1OC)C(=O)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0614908
LogD (pH = 7.4)
2.0614908
Log P
2.0614908
Molar Refractivity
60.4072
Polarizability
24.23964
Polar Surface Area
40.46
Rotatable Bonds
3
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