Molecule

ID:61656

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c16-12-15(11-4-2-1-3-5-11)10-13(17-12)6-8-14-9-7-13/h1-5,14H,6-10H2
InChIKey
ZBIRMOGNCYIDGT-UHFFFAOYSA-N
Canonic Smiles
O=C1OC2(CN1c1ccccc1)CCNCC2
Isomeric Smiles
C1(=O)N(CC2(O1)CCNCC2)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1286356
LogD (pH = 7.4)
-1.4255393
Log P
1.0903153
Molar Refractivity
63.7375
Polarizability
25.174232
Polar Surface Area
41.57
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