Molecule

ID:59016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-8-12(9(2)14)10-6-4-5-7-11(10)13(8)3/h4-7H,1-3H3
InChIKey
RTIDNJAWGADXJK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(C)n(c2c1cccc2)C
Isomeric Smiles
c1ccc2n(c(c(c2c1)C(=O)C)C)C
Calculated Properties
JChem
Acid pKa
15.839256
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0528927
LogD (pH = 7.4)
2.0528927
Log P
2.0528927
Molar Refractivity
57.5937
Polarizability
22.846874
Polar Surface Area
22.0
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