Geometry & MOs

Info

ID:	188117
PubChem CID:	77668194
Reduced:	N2O4C29H39 (1)
Stoich.:	A2B4C29D39 (1)
Weight, g/mol:	572.230471
ΔH_f, kcal/mol:	-114.57
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752577
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[(3-hydroxy-6-methylazepan-4-yl)-pyridin-2-ylsulfonylamino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)CCC1=CC(=C(C=C1)C#N)OCC(C[N+](C)(C)CCC2=CC3=C(CCCC3)C=C2)O

DOS

IR

Vibrations