Molecule

ID:15470

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-3-14-9(13)7-6(11)4-5(2)10-8(7)12/h4H,3H2,1-2H3,(H2,10,11,12)
InChIKey
CMCZAWPDHHYFPU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)cc(nc1O)C
Isomeric Smiles
c1(c(c(cc(n1)C)O)C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
7.0879908
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5237305
LogD (pH = 7.4)
2.0700006
Log P
2.5345554
Molar Refractivity
49.5418
Polarizability
18.763184
Polar Surface Area
79.65
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