Geometry & MOs

Info

ID:	334335
PubChem CID:	127252887
Reduced:	N3O4C18H20 (1)
Stoich.:	A3B4C18D20 (1)
Weight, g/mol:	453.142367
ΔH_f, kcal/mol:	-97.32
Dipole, Da:	7.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.869212
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(1,3-benzodioxol-5-yl)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=CC3=CC=CC=C3NC2=O)C)C

DOS

IR

Vibrations