Molecule

ID:816

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆BrNO₃
Molecular Mass
420.34004
Exact Mass
419.1096057
Charge
0
InChI
InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
InChIKey
PQMWYJDJHJQZDE-UHFFFAOYSA-M
Canonic Smiles
CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C.[Br-]
Isomeric Smiles
O(CC[N+](CC)(CC)C)C(=O)C1c2c(Oc3c1cccc3)cccc2.[Br-]
Calculated Properties
JChem
Acid pKa
18.098024
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.46935642
LogD (pH = 7.4)
-0.46935642
Log P
-0.46935642
Molar Refractivity
110.4169
Polarizability
38.724056
Polar Surface Area
35.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.5
LOG S
-6.45
Solubility (Water)
1.32e-04 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...