Molecule

ID:19336

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-4-2-5(10)9(3-6(11)12)7(13)8-4/h2H,3H2,1H3,(H,8,13)(H,11,12)
InChIKey
JNJTYAXYNWUABN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n(c(=O)[nH]1)CC(=O)O
Isomeric Smiles
n1(c(=O)[nH]c(cc1=O)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5499842
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8951313
LogD (pH = 7.4)
-4.3114657
Log P
-0.9515589
Molar Refractivity
42.7697
Polarizability
15.808021
Polar Surface Area
86.71
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