Geometry & MOs

Info

ID:	71672
PubChem CID:	48415181
Reduced:	O2N3C20H25 (1)
Stoich.:	A2B3C20D25 (1)
Weight, g/mol:	287.126991
ΔH_f, kcal/mol:	-11.64
Dipole, Da:	5.4
IP(EA), eV:	-9.08(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-nitrophenyl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC(=O)N(C2)CC3=CC=CC=C3

DOS

IR

Vibrations