Molecule

ID:104

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄NO₃+
Molecular Mass
348.49956
Exact Mass
348.25386895
Charge
1
InChI
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKey
GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Canonic Smiles
CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C
Isomeric Smiles
OC(C1CCCCC1)(c1ccccc1)C(=O)OCC[N+](CC)(CC)C
Calculated Properties
JChem
Acid pKa
11.534559
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.19809766
LogD (pH = 7.4)
-0.19750074
Log P
-0.19810529
Molar Refractivity
112.6125
Polarizability
40.06492
Polar Surface Area
46.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.2
LOG S
-6.45
Solubility (Water)
1.36e-04 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...