Geometry & MOs

Info

ID:	133016
PubChem CID:	51462977
Reduced:	SO2N6C25H39 (1)
Stoich.:	AB2C6D25E39 (1)
Weight, g/mol:	512.207313
ΔH_f, kcal/mol:	-25.57
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752907
Charge, e:	-1

Chem-info

IUPAC name:

[(2S)-2-(3-butoxyphenyl)-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate

Drug info:

PubChemData

Smile

C=CCN1C(=O)C2CCCCC2N3C1=NN=C3SCC(=O)NC4CCC(CC4)C[NH+]5CCCC5

DOS

IR

Vibrations