Molecule

ID:16419

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c1-4-2-5(9(12)13)7-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
LBYOSHLKRWXEKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(cc1C)[N+](=O)[O-]
Isomeric Smiles
n1(nc(cc1C)[N+](=O)[O-])CC(=O)O
Calculated Properties
JChem
Acid pKa
2.72501
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9220693
LogD (pH = 7.4)
-2.8702888
Log P
0.61309224
Molar Refractivity
52.8297
Polarizability
15.265509
Polar Surface Area
98.26
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