Geometry & MOs

Info

ID:	146962
PubChem CID:	53776813
Reduced:	N2O7C34H44 (1)
Stoich.:	A2B7C34D44 (1)
Weight, g/mol:	457.237685
ΔH_f, kcal/mol:	-129.52
Dipole, Da:	1.95
IP(EA), eV:	-8.28(0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-tert-butyl-2-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C=CCC12CC(C=C1)C3=C(N(C(=C23)O)CCCOCCOCCOCCCN4C(=C5C6CC(C5=C4O)(C=C6)CC=C)O)O

DOS

IR

Vibrations