Geometry & MOs

Info

ID:	323803
PubChem CID:	126676210
Reduced:	O3N5C33H43 (1)
Stoich.:	A3B5C33D43 (1)
Weight, g/mol:	269.07791
ΔH_f, kcal/mol:	-83.09
Dipole, Da:	1.77
IP(EA), eV:	-8.89(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S)-1-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]piperidine

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CO[C@H]2CCC[C@@H]2NC(=O)C3=C(N=CC(=C3)C4=CC=C(C=C4)CN5CCC(C5)NCCO)N)C

DOS

IR

Vibrations