Geometry & MOs

Info

ID:	71724
PubChem CID:	48415263
Reduced:	N2O4C21H24 (1)
Stoich.:	A2B4C21D24 (1)
Weight, g/mol:	379.153206
ΔH_f, kcal/mol:	-39.55
Dipole, Da:	4.95
IP(EA), eV:	-8.77(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5-nitro-2-phenoxyphenyl)methanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OCC2=CC=C(O2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations