Molecule

ID:45423

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-9-8-11(14)2-3-12(9)15-13(16)10-4-6-17-7-5-10/h2-3,8,10H,4-7,14H2,1H3,(H,15,16)
InChIKey
YTJAKGQJMVKBOP-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCOCC1)Nc1ccc(cc1C)N
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)C)C1CCOCC1
Calculated Properties
JChem
Acid pKa
15.980941
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2937635
LogD (pH = 7.4)
1.3161641
Log P
1.3164574
Molar Refractivity
69.4133
Polarizability
25.443407
Polar Surface Area
64.35
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