Geometry & MOs

Info

ID:	229002
PubChem CID:	87566755
Reduced:	ClFSO3N4C22H26 (1)
Stoich.:	ABCD3E4F22G26 (1)
Weight, g/mol:	444.16314
ΔH_f, kcal/mol:	-89.28
Dipole, Da:	6.01
IP(EA), eV:	-9.08(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-1,2,4-triazol-1-yl]acetate

Drug info:

PubChemData

Smile

COC(=O)CN1C(=NC=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations