Geometry & MOs

Info

ID:	137288
PubChem CID:	52184313
Reduced:	OSN2C15H25 (1)
Stoich.:	ABC2D15E25 (1)
Weight, g/mol:	409.094167
ΔH_f, kcal/mol:	-25.19
Dipole, Da:	2.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.961494
Charge, e:	0

Chem-info

IUPAC name:

[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC[NH+](CC)CC1=CC(=CC=C1)NC(=O)[C@H](C)SC

DOS

IR

Vibrations