Geometry & MOs

Info

ID:	166927
PubChem CID:	74756016
Reduced:	O4N5C23H28 (1)
Stoich.:	A4B5C23D28 (1)
Weight, g/mol:	465.178752
ΔH_f, kcal/mol:	-106.69
Dipole, Da:	8.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756971
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=NC(=CC(=N4)C)C

DOS

IR

Vibrations