Molecule

ID:40791

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-3-4-12-6-7(5-10)8(13)11(2)9(12)14/h3,6H,1,4H2,2H3
InChIKey
VRNHCODZJUFHPG-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)n(CC=C)cc(c1=O)C#N
Isomeric Smiles
n1(c(=O)n(cc(c1=O)C#N)CC=C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.13516958
LogD (pH = 7.4)
0.13516958
Log P
0.13516958
Molar Refractivity
49.979
Polarizability
18.417831
Polar Surface Area
64.41
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