Geometry & MOs

Info

ID:	228941
PubChem CID:	87566310
Reduced:	ClFSN3O4C25H29 (1)
Stoich.:	ABCD3E4F25G29 (1)
Weight, g/mol:	485.178456
ΔH_f, kcal/mol:	-147.97
Dipole, Da:	9.05
IP(EA), eV:	-9.06(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=NN(C=C2)CC(=O)OC)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations