Geometry & MOs

Info

ID:	47041
PubChem CID:	10529128
Reduced:	NO3C22H38 (1)
Stoich.:	AB3C22D38 (1)
Weight, g/mol:	491.11676
ΔH_f, kcal/mol:	-86.31
Dipole, Da:	5.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751898
Charge, e:	0

Chem-info

IUPAC name:

(6R,8S)-N-(4-diethoxyphosphorylphenyl)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

Drug info:

PubChemData

Smile

CCCCC[N+](C)(C)CC1C2CC[C@@H](C3[C@@]2([C@H]4[C@](O4)(CC3)C)OC1=O)C

DOS

IR

Vibrations