Geometry & MOs

Info

ID:	422473
PubChem CID:	135117894
Reduced:	N3O4C16H19 (1)
Stoich.:	A3B4C16D19 (1)
Weight, g/mol:	321.088019
ΔH_f, kcal/mol:	-96.16
Dipole, Da:	11.89
IP(EA), eV:	-9.05(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=CN=C2CN3CCOC[C@@H]3C(=O)O

DOS

IR

Vibrations