Geometry & MOs

Info

ID:	167305
PubChem CID:	74807205
Reduced:	SN5O5C21H34 (1)
Stoich.:	AB5C5D21E34 (1)
Weight, g/mol:	501.226371
ΔH_f, kcal/mol:	-131.34
Dipole, Da:	7.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.217119
Charge, e:	0

Chem-info

IUPAC name:

N-(2-oxoazepan-3-yl)-N-[[4-(3-pyridin-3-ylpropoxy)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

CC(C)C(C1=NN=C2N1CC[NH+](CC2)CC3=C(C(=C(C=C3)OC)OC)OC)NS(=O)(=O)C

DOS

IR

Vibrations