Molecule

ID:38187

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-10-4-6(9)7(5-8)2-3-7/h2-4H2,1H3
InChIKey
PKNHTBBCTHWKIF-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)C1(CC1)C#N
Isomeric Smiles
C1CC1(C#N)C(=O)COC
Calculated Properties
JChem
Acid pKa
19.788727
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.51761025
LogD (pH = 7.4)
0.51761025
Log P
0.51761025
Molar Refractivity
35.2449
Polarizability
13.552193
Polar Surface Area
50.09
Rotatable Bonds
3
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