Molecule

ID:52701

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4,10H2,1-3H3
InChIKey
CNPVFVHYBKQINB-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cnc(c1C)CN
Isomeric Smiles
NCc1c(c(c(cn1)C)OC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9251183
LogD (pH = 7.4)
-0.2894739
Log P
0.83198524
Molar Refractivity
48.3979
Polarizability
18.840061
Polar Surface Area
48.14
Rotatable Bonds
2
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