Molecule

ID:65644

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅
Molecular Mass
213.18734
Exact Mass
213.06372246
Charge
0
InChI
InChI=1S/C9H11NO5/c1-13-6-4-5(9(11)12)7(14-2)10-8(6)15-3/h4H,1-3H3,(H,11,12)
InChIKey
XXIDKZJJOQSGKI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c(nc1OC)OC
Isomeric Smiles
c1(c(nc(c(c1)OC)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4502773
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.043627877
LogD (pH = 7.4)
-1.719721
Log P
1.1290575
Molar Refractivity
51.1739
Polarizability
19.477589
Polar Surface Area
77.88
Rotatable Bonds
4
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