Molecule

ID:12623

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O
Molecular Mass
295.37884
Exact Mass
295.16846231
Charge
0
InChI
InChI=1S/C18H21N3O/c1-4-22-16-8-5-14(6-9-16)12-19-15-7-10-18-17(11-15)20-13(2)21(18)3/h5-11,19H,4,12H2,1-3H3
InChIKey
VGXKZZJKZUGZQX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)CNc1ccc2c(c1)nc(n2C)C
Isomeric Smiles
c1(cc2c(cc1)n(c(n2)C)C)NCc1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
19.456106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6476535
LogD (pH = 7.4)
2.5971785
Log P
3.0026326
Molar Refractivity
90.3241
Polarizability
35.132896
Polar Surface Area
39.08
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