Molecule

ID:60160

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₁NO₃
Molecular Mass
417.53994
Exact Mass
417.23039386
Charge
0
InChI
InChI=1S/C27H31NO3/c1-21(28-18-16-27(30,17-19-28)24-10-6-3-7-11-24)26(29)23-12-14-25(15-13-23)31-20-22-8-4-2-5-9-22/h2-15,21,26,29-30H,16-20H2,1H3/t21-,26+/m1/s1
InChIKey
KNKANBIFNHJEQO-RLWLMLJZSA-N
Canonic Smiles
O[C@@H]([C@H](N1CCC(CC1)(O)c1ccccc1)C)c1ccc(cc1)OCc1ccccc1
Isomeric Smiles
c1c(ccc(c1)[C@H]([C@H](N1CCC(CC1)(O)c1ccccc1)C)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.637418
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.214885
LogD (pH = 7.4)
2.9228308
Log P
4.233986
Molar Refractivity
124.2843
Polarizability
48.821014
Polar Surface Area
52.93
Rotatable Bonds
7
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