Molecule

ID:60625

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c7-4-6(5-8)2-1-3-6/h8H,1-3,5H2
InChIKey
NCEHIMDMICMIQF-UHFFFAOYSA-N
Canonic Smiles
OCC1(CCC1)C#N
Isomeric Smiles
C1CCC1(CO)C#N
Calculated Properties
JChem
Acid pKa
14.432177
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.33421117
LogD (pH = 7.4)
0.33421114
Log P
0.33421117
Molar Refractivity
29.8989
Polarizability
11.528167
Polar Surface Area
44.02
Rotatable Bonds
1
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