Molecule

ID:24741

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-2-12-7(11)6-5(4-10)3-8-9-6/h3-4H,2H2,1H3,(H,8,9)
InChIKey
UEQLAZGHIUZUEO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C=O)cn[nH]1
Isomeric Smiles
c1(c(cn[nH]1)C=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.412688
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5355406
LogD (pH = 7.4)
0.49612603
Log P
0.5360674
Molar Refractivity
42.7313
Polarizability
15.425016
Polar Surface Area
72.05
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