Geometry & MOs

Info

ID:	416985
PubChem CID:	135090970
Reduced:	N3O3C23H31 (1)
Stoich.:	A3B3C23D31 (1)
Weight, g/mol:	296.163711
ΔH_f, kcal/mol:	-111.66
Dipole, Da:	4.03
IP(EA), eV:	-9.32(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)OC(=O)N1CCC(CC1)N[C@@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations