Molecule

ID:65781

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃
Molecular Mass
183.16466
Exact Mass
183.06439116
Charge
0
InChI
InChI=1S/C7H9N3O3/c11-6-1-5(2-6)9-3-7(8-4-9)10(12)13/h3-6,11H,1-2H2/t5-,6-
InChIKey
BCWKOPMBUZHCDL-IZLXSQMJSA-N
Canonic Smiles
O[C@@H]1C[C@H](C1)n1cnc(c1)[N+](=O)[O-]
Isomeric Smiles
c1nc(cn1[C@@H]1C[C@H](C1)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.419998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.0092802625
LogD (pH = 7.4)
-0.00927977
Log P
-0.00927976
Molar Refractivity
44.9422
Polarizability
16.357315
Polar Surface Area
83.87
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