Geometry & MOs

Info

ID:	63111
PubChem CID:	26744279
Reduced:	O3N4C18H23 (1)
Stoich.:	A3B4C18D23 (1)
Weight, g/mol:	363.125277
ΔH_f, kcal/mol:	-18.13
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839427
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)C[NH+]2C[C@@H](C[C@H]2C3=NC(=NO3)C4CC4)O

DOS

IR

Vibrations