Molecule

ID:54846

General Information
Structure
Molecular Formula
C₂₉H₂₆N₂O
Molecular Mass
418.52954
Exact Mass
418.20451346
Charge
0
InChI
InChI=1S/C29H26N2O/c32-26-16-17-28-27(20-26)22(21-30-28)18-19-31-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-17,20-21,30-32H,18-19H2
InChIKey
MCOUNTOHDVPWGM-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)c(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c[nH]2
Isomeric Smiles
c1cc2c(cc1O)c(c[nH]2)CCNC(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.645804
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
3.7571006
LogD (pH = 7.4)
5.2586026
Log P
6.414211
Molar Refractivity
132.1786
Polarizability
52.067673
Polar Surface Area
48.05
Rotatable Bonds
7
Lipinski's Rule of Five
false
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