Molecule

ID:17928

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₄
Molecular Mass
222.1974
Exact Mass
222.06405681
Charge
0
InChI
InChI=1S/C10H10N2O4/c1-4-6(3-7(13)14)10(15)16-9-8(4)5(2)11-12-9/h3H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
BDTOYGBTMOIRDV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)c(C)n[nH]2
Isomeric Smiles
c12c(oc(=O)c(c1C)CC(=O)O)[nH]nc2C
Calculated Properties
JChem
Acid pKa
3.5121212
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8527889
LogD (pH = 7.4)
-3.2443957
Log P
0.12747678
Molar Refractivity
53.9863
Polarizability
20.446363
Polar Surface Area
92.28
Rotatable Bonds
2
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