Molecule

ID:1263

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁NO₄
Molecular Mass
361.47514
Exact Mass
361.22530848
Charge
0
InChI
InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3
InChIKey
NNCOZXNZFLUYGG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CCN(CC1)CCOCC1CCCO1)c1ccccc1
Isomeric Smiles
O(C(=O)C1(CCN(CC1)CCOCC1OCCC1)c1ccccc1)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.38171428
LogD (pH = 7.4)
2.1432543
Log P
2.8274138
Molar Refractivity
101.7819
Polarizability
40.166927
Polar Surface Area
48.0
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.86
LOG S
-3.87
Solubility (Water)
4.85e-02 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