Molecule

ID:28437

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂O₃
Molecular Mass
312.363
Exact Mass
312.14739251
Charge
0
InChI
InChI=1S/C18H20N2O3/c1-21-16-9-13(10-17(22-2)18(16)23-3)20-11-12-5-4-6-15-14(12)7-8-19-15/h4-10,19-20H,11H2,1-3H3
InChIKey
KJERBRJXINBPRO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NCc2cccc3c2cc[nH]3)cc(c1OC)OC
Isomeric Smiles
c1(c(cc(cc1OC)NCc1c2c([nH]cc2)ccc1)OC)OC
Calculated Properties
JChem
Acid pKa
16.340567
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7774801
LogD (pH = 7.4)
2.7960038
Log P
2.7962453
Molar Refractivity
91.3405
Polarizability
35.66801
Polar Surface Area
55.51
Rotatable Bonds
6
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