Geometry & MOs

Info

ID:	184961
PubChem CID:	77234815
Reduced:	ClNSO3C21H26 (1)
Stoich.:	ABCD3E21F26 (1)
Weight, g/mol:	277.122655
ΔH_f, kcal/mol:	-108.85
Dipole, Da:	4.87
IP(EA), eV:	-8.81(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(2-cyano-6-fluorophenyl)-5-methylpyrazolidine-4-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C1=CC2=C(C=C1)OCC3=C(C2=CCCN(C)C)SC=C3)C(=O)O.Cl

DOS

IR

Vibrations