Molecule

ID:43321

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c1-18-9-6-12-10(13-11(9)15)7-3-2-4-8(5-7)14(16)17/h2-6H,1H3,(H,12,13,15)
InChIKey
KMUFSJBYIDLSDP-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
n1c(ncc(c1O)OC)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
11.770386
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.5047896
LogD (pH = 7.4)
2.5047777
Log P
2.5047958
Molar Refractivity
74.2157
Polarizability
23.863651
Polar Surface Area
101.06
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