Molecule

ID:28414

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-14-9-4-2-8(3-5-9)6-11-15-7-10(12)13/h2-6H,7H2,1H3,(H,12,13)/b11-6+
InChIKey
SHNNDTPBBAXFPC-IZZDOVSWSA-N
Canonic Smiles
COc1ccc(cc1)/C=N/OCC(=O)O
Isomeric Smiles
C(=O)(CO/N=C/c1ccc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
3.4942076
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8801135
LogD (pH = 7.4)
-2.0508857
Log P
0.7866053
Molar Refractivity
53.4938
Polarizability
20.349846
Polar Surface Area
68.12
Rotatable Bonds
5
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