ChemDB: Chemical Search
Download
Chemical ID: 5761549
Chemical ID:
5761549
Name [?]:
1-[(2-bromophenoxy)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizine
SMILES [?]:
c1ccc(c(c1)OCC2CCCN3C2CCCC3)Br
InChi [?]:
InChI=1/C16H22BrNO/c17-14-7-1-2-9-16(14)19-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2
InChi Info:
AuxInfo=1/0/N:2,1,16,17,11,10,3,15,6,18,12,8,9,4,14,5,19,13,7/rA:19cCCCCCCOCCCCCNCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s9s13;s14;s15;s16;s13s17;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22BrNO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.24185 |
Area: | 456.116 |
Solvation: | -2.16105 |
Coulombic: | -14.2955 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.256 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.82 |
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 |
---|