Geometry & MOs

Info

ID:	133017
PubChem CID:	51463004
Reduced:	NO6H30C31 (1)
Stoich.:	AB6C30D31 (1)
Weight, g/mol:	469.176347
ΔH_f, kcal/mol:	-104.6
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.047660
Charge, e:	-1

Chem-info

IUPAC name:

[(2S)-1-benzyl-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate

Drug info:

PubChemData

Smile

CCCCOC1=CC=CC(=C1)[C@H]2C(=C(C3=CC4=C(C=C3)OCCO4)[O-])C(=O)C(=O)N2CCC5=CC=CC=C5

DOS

IR

Vibrations