Geometry & MOs

Info

ID:	77387
PubChem CID:	48427633
Reduced:	O2N3H21C22 (1)
Stoich.:	A2B3C21D22 (1)
Weight, g/mol:	369.205242
ΔH_f, kcal/mol:	58.6
Dipole, Da:	6.23
IP(EA), eV:	-9.48(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-4-oxo-N-prop-2-ynylbutanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN(CC#C)C(=O)CCC2=NN=C(O2)C3=CC=CC=C3

DOS

IR

Vibrations