Geometry & MOs

Info

ID:	37584
PubChem CID:	8022457
Reduced:	N2O6C17H21 (1)
Stoich.:	A2B6C17D21 (1)
Weight, g/mol:	350.147786
ΔH_f, kcal/mol:	-200.82
Dipole, Da:	4.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756942
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6R,7R)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC(CC1)N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)[O-]

DOS

IR

Vibrations