Molecule

ID:80488

General Information
Structure
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2
InChIKey
FUDYRLUSXBRPIA-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)OCCO2
Isomeric Smiles
O1c2c(ccc(c2)CN)OCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3677585
LogD (pH = 7.4)
-1.3695623
Log P
0.6121468
Molar Refractivity
45.4888
Polarizability
17.997501
Polar Surface Area
44.48
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