Molecule

ID:399

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₂BrNO₂
Molecular Mass
362.34548
Exact Mass
361.16164127
Charge
0
InChI
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;
InChIKey
QSFKGMJOKUZAJM-CNKDKAJDSA-M
Canonic Smiles
CCCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C)CCC.[Br-]
Isomeric Smiles
[C@H]12[N+]([C@@H](CC2)C[C@H](C1)OC(=O)C(CCC)CCC)(C)C.[Br-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.66585374
LogD (pH = 7.4)
-0.66585374
Log P
-0.66585374
Molar Refractivity
93.2643
Polarizability
32.810318
Polar Surface Area
26.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.4
LOG S
-6.57
Solubility (Water)
9.67e-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...