ChemDB: Chemical Search
Download
Chemical ID: 5012212
Chemical ID:
5012212
Name [?]:
2-(2-bromophenyl)azepane
SMILES [?]:
c1ccc(c(c1)C2CCCCCN2)Br
InChi [?]:
InChI=1/C12H16BrN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2
InChi Info:
AuxInfo=1/0/N:10,9,1,2,11,6,3,8,12,5,4,7,14,13/rA:14cCCCCCCCCCCCCNBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s7s12;s4;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrN |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.49193 |
Area: | 365.084 |
Solvation: | -0.635173 |
Coulombic: | -11.5021 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 254.166 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.55 |
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 |
---|