Geometry & MOs

Info

ID:	71412
PubChem CID:	48414813
Reduced:	ON2C17H22 (1)
Stoich.:	AB2C17D22 (1)
Weight, g/mol:	301.142641
ΔH_f, kcal/mol:	17.14
Dipole, Da:	4.33
IP(EA), eV:	-8.78(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2-methyl-3-nitrophenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCC#C)C

DOS

IR

Vibrations