Molecule

ID:61439

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c1-3-9-6(7(11)12)5(10(13)14)4(2)8-9/h3H2,1-2H3,(H,11,12)
InChIKey
XZQJNUKCAVEBHU-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C(=O)O)[N+](=O)[O-])C
Isomeric Smiles
n1(nc(c(c1C(=O)O)[N+](=O)[O-])C)CC
Calculated Properties
JChem
Acid pKa
3.5003345
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5852673
LogD (pH = 7.4)
-2.968669
Log P
0.40685222
Molar Refractivity
58.7599
Polarizability
16.970198
Polar Surface Area
100.94
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