Geometry & MOs

Info

ID:	412117
PubChem CID:	135084991
Reduced:	BrNSC16H16 (1)
Stoich.:	ABCD16E16 (1)
Weight, g/mol:	242.154489
ΔH_f, kcal/mol:	53.33
Dipole, Da:	5.93
IP(EA), eV:	-7.56(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

N-[(S)-cyclopenta-1,4-dien-1-yl(phenoxy)methyl]-N-ethylethanamine

Drug info:

PubChemData

Smile

CC1=CSC=[N+]1[C@@H](C)C2=CC=CC3=CC=CC=C32.[Br-]

DOS

IR

Vibrations