Geometry & MOs

Info

ID:	228928
PubChem CID:	87566261
Reduced:	ClFSO3N4C23H28 (1)
Stoich.:	ABCD3E4F23G28 (1)
Weight, g/mol:	423.107576
ΔH_f, kcal/mol:	-102.31
Dipole, Da:	8.33
IP(EA), eV:	-9.41(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=CN=NN4CCCC(=O)O)/C3)S.Cl

DOS

IR

Vibrations