Molecule

ID:33947

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₃
Molecular Mass
283.28202
Exact Mass
283.09569129
Charge
0
InChI
InChI=1S/C15H13N3O3/c1-21-14-5-2-11(3-6-14)10-17-15-7-4-13(18(19)20)8-12(15)9-16/h2-8,17H,10H2,1H3
InChIKey
HARPKXHGRUHXFY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCc2ccc(cc2)OC)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.549477
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.808906
LogD (pH = 7.4)
2.808906
Log P
2.808906
Molar Refractivity
80.3739
Polarizability
29.120577
Polar Surface Area
90.87
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