Molecule

ID:39701

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₃
Molecular Mass
255.22886
Exact Mass
255.06439116
Charge
0
InChI
InChI=1S/C13H9N3O3/c1-8(17)9-2-4-11(5-3-9)16-7-10(6-14)12(18)15-13(16)19/h2-5,7H,1H3,(H,15,18,19)
InChIKey
NJKLSJSKSFMMGK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2ccc(cc2)C(=O)C)c(=O)[nH]c1=O
Isomeric Smiles
c1(=O)[nH]c(=O)c(cn1c1ccc(C(=O)C)cc1)C#N
Calculated Properties
JChem
Acid pKa
1.6749938
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5414989
LogD (pH = 7.4)
-1.5470239
Log P
0.39584965
Molar Refractivity
66.1
Polarizability
24.61027
Polar Surface Area
90.27
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