Molecule

ID:50443

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-11-4-2-3-5-12(11)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3
InChIKey
JCVZYFKTWMFSAI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCNCCN1Cc1ccccc1C
Isomeric Smiles
N1(C(=O)CCNCC1)Cc1c(C)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3264896
LogD (pH = 7.4)
0.40563536
Log P
1.2288966
Molar Refractivity
64.7778
Polarizability
25.149103
Polar Surface Area
32.34
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