Geometry & MOs

Info

ID:	125777
PubChem CID:	50937836
Reduced:	SN3C21H34 (1)
Stoich.:	AB3C21D34 (1)
Weight, g/mol:	311.197082
ΔH_f, kcal/mol:	5.84
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752873
Charge, e:	1

Chem-info

IUPAC name:

(1R,4R)-4,7,7-trimethyl-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=S)NC2C[C@H]3CCC[C@H](C2)[NH+]3CC(C)C)C

DOS

IR

Vibrations