Molecule

ID:117914

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-14-10-4-2-3-8(5-10)11-6-9(7-12)13-15-11/h2-6H,7,12H2,1H3
InChIKey
KLGTYFNPHMEIJY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1onc(c1)CN
Isomeric Smiles
c1(cc(no1)CN)c1cc(OC)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5079308
LogD (pH = 7.4)
0.18009903
Log P
0.95458674
Molar Refractivity
56.9281
Polarizability
23.153097
Polar Surface Area
61.28
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