Geometry & MOs

Info

ID:	139000
PubChem CID:	52456448
Reduced:	NO3C21H30 (1)
Stoich.:	AB3C21D30 (1)
Weight, g/mol:	384.228717
ΔH_f, kcal/mol:	-83.87
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126122
Charge, e:	1

Chem-info

IUPAC name:

(4-ethylphenyl)methyl-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-methylazanium

Drug info:

PubChemData

Smile

CC(C)[NH+](CC1=CC=CC=C1)C[C@H](COCC2=CC=CC=C2OC)O

DOS

IR

Vibrations