Molecule

ID:123850

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-18-12-5-3-2-4-11(12)15-13(17)10-16-8-6-14-7-9-16/h2-5,14H,6-10H2,1H3,(H,15,17)
InChIKey
XEEKCOQBTUWLPW-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)CN1CCNCC1
Isomeric Smiles
C(=O)(Nc1c(OC)cccc1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
12.013785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6103566
LogD (pH = 7.4)
-1.1096084
Log P
0.40885505
Molar Refractivity
71.5686
Polarizability
27.416426
Polar Surface Area
53.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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