Molecule

ID:16240

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
InChIKey
LJGLZWHJQFTJSS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccn1C
Isomeric Smiles
c1(n(ccc1)C)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.281243
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.70456016
LogD (pH = 7.4)
0.6989659
Log P
0.7046319
Molar Refractivity
41.3172
Polarizability
15.229274
Polar Surface Area
45.79
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