Geometry & MOs

Info

ID:	421953
PubChem CID:	135116906
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	313.215413
ΔH_f, kcal/mol:	-54.17
Dipole, Da:	7.94
IP(EA), eV:	-9.22(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(4-phenylbutyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=NC(=C(C=C2)C(=O)O)N[C@@H]3COC[C@H]3CC4=CC=NC=C4

DOS

IR

Vibrations