Geometry & MOs

Info

ID:	38177
PubChem CID:	8027791
Reduced:	N2O5C20H27 (1)
Stoich.:	A2B5C20D27 (1)
Weight, g/mol:	417.172228
ΔH_f, kcal/mol:	-163.55
Dipole, Da:	2.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752369
Charge, e:	0

Chem-info

IUPAC name:

(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=O)OC2=C1C=CC(=C2C)O[C@@H](C)C(=O)NCC[NH+]3CCOCC3

DOS

IR

Vibrations