Molecule

ID:30975

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2
InChIKey
GMMNWOPHKHNYNM-UHFFFAOYSA-N
Canonic Smiles
OCCNCC(Cn1ccc2c1cccc2)O
Isomeric Smiles
n1(ccc2c1cccc2)CC(O)CNCCO
Calculated Properties
JChem
Acid pKa
14.408434
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.518285
LogD (pH = 7.4)
-1.2461113
Log P
0.6108435
Molar Refractivity
67.0204
Polarizability
27.436634
Polar Surface Area
57.42
Rotatable Bonds
6
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