Geometry & MOs

Info

ID:	444269
PubChem CID:	135261927
Reduced:	N2O3C16H24 (1)
Stoich.:	A2B3C16D24 (1)
Weight, g/mol:	452.13107
ΔH_f, kcal/mol:	-138.74
Dipole, Da:	2.95
IP(EA), eV:	-8.81(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[4-[(E)-1-bromo-4-ethoxy-4-oxobut-2-en-2-yl]phenyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1=CN=C(C=C1)N2CCC(CC2)CO

DOS

IR

Vibrations