Geometry & MOs

Info

ID:	177103
PubChem CID:	76135369
Reduced:	S4O5N8C19H20 (1)
Stoich.:	A4B5C8D19E20 (1)
Weight, g/mol:	420.125213
ΔH_f, kcal/mol:	-17.66
Dipole, Da:	7.59
IP(EA), eV:	-8.98(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[4-(4-chlorophenyl)pyrazolidin-3-yl]-(4-fluorophenyl)methyl]propanedioate

Drug info:

PubChemData

Smile

C1CCC(C1)ON=C(C2=NSC(=N2)N)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=CS5)C(=O)O

DOS

IR

Vibrations