Molecule

ID:42620

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₂
Molecular Mass
311.37824
Exact Mass
311.16337693
Charge
0
InChI
InChI=1S/C18H21N3O2/c1-23-18(22)16-7-8-17(19-13-16)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKey
YSAFROZAEXKPKD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
N1(c2ncc(C(=O)OC)cc2)CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8897857
LogD (pH = 7.4)
2.584966
Log P
3.0331445
Molar Refractivity
91.3312
Polarizability
34.586647
Polar Surface Area
45.67
Rotatable Bonds
5
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