Molecule

ID:117199

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10,14H2
InChIKey
OWIFNISFRBVGIX-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)Oc1ccccc1
Isomeric Smiles
O(c1cc(CN)ccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.3772916
LogD (pH = 7.4)
0.64285123
Log P
2.5993013
Molar Refractivity
60.7722
Polarizability
24.067854
Polar Surface Area
35.25
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