Geometry & MOs

Info

ID:	36609
PubChem CID:	8009649
Reduced:	N3O5C23H28 (1)
Stoich.:	A3B5C23D28 (1)
Weight, g/mol:	380.173607
ΔH_f, kcal/mol:	-122.91
Dipole, Da:	9.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762779
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)C[C@@H](COC3=C(C=C(C=C3)C(=O)C)OC)O

DOS

IR

Vibrations