Molecule

ID:33977

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₄
Molecular Mass
299.28142
Exact Mass
299.09060591
Charge
0
InChI
InChI=1S/C15H13N3O4/c1-21-14-5-3-4-13(15(14)22-2)17-12-7-6-11(18(19)20)8-10(12)9-16/h3-8,17H,1-2H3
InChIKey
YGLZAZROTZHNPT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1cccc(c1OC)OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2c(c(OC)ccc2)OC)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
15.07124
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.8939095
LogD (pH = 7.4)
2.8939095
Log P
2.8939095
Molar Refractivity
80.5169
Polarizability
29.828411
Polar Surface Area
100.1
Rotatable Bonds
5
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