Molecule

ID:33954

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h1-6,14H,8H2
InChIKey
GWQOVKBNYCXJHC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCc1ccco1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCc2occc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
13.451638
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.026824
LogD (pH = 7.4)
2.0268238
Log P
2.026824
Molar Refractivity
66.3016
Polarizability
23.513504
Polar Surface Area
94.78
Rotatable Bonds
4
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