Molecule

ID:117485

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-5-6(3-4-7(12)15-2)8(13)11-9(14)10-5/h3-4H2,1-2H3,(H2,10,11,13,14)
InChIKey
FPDORGPOTDUELU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c(=O)[nH]c1C)CCC(=O)OC
Calculated Properties
JChem
Acid pKa
9.99928
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5428918
LogD (pH = 7.4)
-0.54395705
Log P
-0.54287815
Molar Refractivity
51.782
Polarizability
19.659481
Polar Surface Area
84.5
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