Geometry & MOs

Info

ID:	63101
PubChem CID:	26744249
Reduced:	O2N4C18H25 (1)
Stoich.:	A2B4C18D25 (1)
Weight, g/mol:	328.189926
ΔH_f, kcal/mol:	31.18
Dipole, Da:	7.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847315
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations