Geometry & MOs

Info

ID:	139001
PubChem CID:	52456604
Reduced:	N3O3C22H30 (1)
Stoich.:	A3B3C22D30 (1)
Weight, g/mol:	383.220892
ΔH_f, kcal/mol:	-59.92
Dipole, Da:	4.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784525
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-ethylphenyl)methyl-methylamino]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C[NH+](C)[C@@H](C)C(=O)N2CCN(CC2)C(=O)C3=CC=CO3

DOS

IR

Vibrations