Molecule

ID:1718

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₂O₄
Molecular Mass
360.44732
Exact Mass
360.20490739
Charge
0
InChI
InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKey
OQAHHWOPVDDWHD-INIZCTEOSA-N
Canonic Smiles
CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)(C)C
Isomeric Smiles
[C@@H]1(N(CCC1)C(=O)C(=O)C(C)(C)CC)C(=O)OCCCc1cccnc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.3396385
LogD (pH = 7.4)
3.4307199
Log P
3.4320502
Molar Refractivity
97.8604
Polarizability
38.386158
Polar Surface Area
76.57
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-3.04
Solubility (Water)
3.32e-01 g/l
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
References
Bioactivity
Navigation