Molecule

ID:12593

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O₄
Molecular Mass
186.12554
Exact Mass
186.03890469
Charge
0
InChI
InChI=1S/C5H6N4O4/c10-2(11)1-6-3-4(12)7-5(13)9-8-3/h1H2,(H,6,8)(H,10,11)(H2,7,9,12,13)
InChIKey
AKDVOVAHVTYWMQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1n[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)[nH]nc(c1=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.483335
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.9669828
LogD (pH = 7.4)
-5.5264034
Log P
-1.9563142
Molar Refractivity
37.764
Polarizability
14.430504
Polar Surface Area
119.89
Rotatable Bonds
3
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