Molecule

ID:662

General Information
Structure
Loading...
Molecular Formula
C₂₃H₃₀BrNO₃
Molecular Mass
448.3932
Exact Mass
447.14090583
Charge
0
InChI
InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1
InChIKey
XLBIBBZXLMYSFF-UHFFFAOYSA-M
Canonic Smiles
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.[Br-]
Isomeric Smiles
O(CC[N+](C(C)C)(C(C)C)C)C(=O)C1c2c(Oc3c1cccc3)cccc2.[Br-]
Calculated Properties
JChem
Acid pKa
18.098024
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.36379364
LogD (pH = 7.4)
0.36379364
Log P
0.36379364
Molar Refractivity
119.2545
Polarizability
42.411964
Polar Surface Area
35.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.66
LOG S
-6.75
Solubility (Water)
7.22e-05 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...