Molecule

ID:39962

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-2-11-7(10)6(5-9)8-12-3-4-13-8/h2-4H2,1H3
InChIKey
UNOJLHONQPUKAQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=C1OCCO1)C#N
Isomeric Smiles
C(=C1OCCO1)(C(=O)OCC)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8226402
LogD (pH = 7.4)
0.8226402
Log P
0.8226402
Molar Refractivity
52.6523
Polarizability
16.62669
Polar Surface Area
68.55
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