Chemical ID: 5012212

c1ccc(c(c1)C2CCCCCN2)Br
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue