Geometry & MOs

Info

ID:	38199
PubChem CID:	8027953
Reduced:	ClN2O5C19H24 (1)
Stoich.:	AB2C5D19E24 (1)
Weight, g/mol:	387.161663
ΔH_f, kcal/mol:	-176.79
Dipole, Da:	10.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964174
Charge, e:	0

Chem-info

IUPAC name:

(3R,9bR)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)NCC[NH+]3CCOCC3)C

DOS

IR

Vibrations