Geometry & MOs

Info

ID:	36549
PubChem CID:	8008472
Reduced:	N3O4C13H18 (1)
Stoich.:	A3B4C13D18 (1)
Weight, g/mol:	422.184172
ΔH_f, kcal/mol:	-35.79
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754963
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

Drug info:

PubChemData

Smile

C1CC1NC(=O)C[NH2+]C[C@H](C2=CC=C(C=C2)[N+](=O)[O-])O

DOS

IR

Vibrations