Molecule

ID:32973

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-12-7-5-4-6(9(11)14-3)10-8(7)13-2/h4-5H,1-3H3
InChIKey
PVGFGXWPUXNVFR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(n1)OC)OC
Isomeric Smiles
c1(c(nc(cc1)C(=O)OC)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2240149
LogD (pH = 7.4)
1.2240157
Log P
1.2240157
Molar Refractivity
48.7943
Polarizability
18.975584
Polar Surface Area
57.65
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
References
Bioactivity
Navigation