Molecule
ID:23496
General Information
Molecular Formula
C₂₁H₂₈N₂O₃
Molecular Mass
356.45862
Exact Mass
356.20999277
Charge
0
InChI
InChI=1S/C21H28N2O3/c1-5-14(3)16-9-7-8-10-19(16)26-18(6-2)21(24)23-17-13-15(22)11-12-20(17)25-4/h7-14,18H,5-6,22H2,1-4H3,(H,23,24)
InChIKey
IBYZDFDXENTZJI-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(N)ccc1OC)Oc1ccccc1C(CC)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(C(CC)C)cccc1)CC
Calculated Properties
JChem
Acid pKa
11.496214
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.469439
LogD (pH = 7.4)
4.5213885
Log P
4.522127
Molar Refractivity
105.8564
Polarizability
40.108418
Polar Surface Area
73.58
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...