Geometry & MOs

Info

ID:	71690
PubChem CID:	48415209
Reduced:	N2O3C18H24 (1)
Stoich.:	A2B3C18D24 (1)
Weight, g/mol:	316.153541
ΔH_f, kcal/mol:	-43.9
Dipole, Da:	5.06
IP(EA), eV:	-8.64(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCC#C)OC

DOS

IR

Vibrations