Molecule

ID:80787

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₈NO₃P
Molecular Mass
457.500581
Exact Mass
457.18068039
Charge
0
InChI
InChI=1S/C28H28NO3P/c1-3-32-27-17-11-10-16-26(27)29-28(22-18-20-23(31-2)21-19-22)33(30,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-21,28-29H,3H2,1-2H3
InChIKey
MQPCULPBSNHQSD-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccccc1OCC
Calculated Properties
JChem
Acid pKa
12.816825
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.485616
LogD (pH = 7.4)
6.485698
Log P
6.4857
Molar Refractivity
134.6896
Polarizability
52.405582
Polar Surface Area
47.56
Rotatable Bonds
9
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