ChemDB: Chemical Search
Download
Chemical ID: 7120815
Chemical ID:
7120815
Name [?]:
(3-bromophenyl)methyl-(2-methoxy-1-methyl-ethyl)-ammonium
SMILES [?]:
CC(COC)[NH2+]Cc1cccc(c1)Br
InChi [?]:
InChI=1/C11H16BrNO/c1-9(8-14-2)13-7-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,10,9,11,13,7,3,2,8,12,14,6,4/rA:14cCCCOCN+CCCCCCCBr/rB:s1;s2;s3;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17BrNO+ |
All Atoms: | 31 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.7527 |
Area: | 408.933 |
Solvation: | -32.9761 |
Coulombic: | 24.5802 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 259.163 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.6 |
LogP (Chemaxon): | 2.61 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|