Geometry & MOs

Info

ID:	141614
PubChem CID:	52902697
Reduced:	O3N5C17H21 (1)
Stoich.:	A3B5C17D21 (1)
Weight, g/mol:	426.250515
ΔH_f, kcal/mol:	-42.09
Dipole, Da:	8.83
IP(EA), eV:	-9.8(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(4-acetylpiperazin-1-ium-1-ylidene)-2-hydroxy-3-[[(2S)-2-(4-methylpiperazin-1-yl)-2-phenylethyl]amino]cyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCC(CC2)CC(=O)OC)N3C=NN=N3

DOS

IR

Vibrations