Molecule

ID:10496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
InChIKey
JQYYDAPQCHWQCC-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1C1CCNCC1)cccc2
Isomeric Smiles
c1ccc2c(c1)CC(=O)N2C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.053446
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6402318
LogD (pH = 7.4)
-1.9544444
Log P
0.57987446
Molar Refractivity
62.8572
Polarizability
24.480783
Polar Surface Area
32.34
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