Geometry & MOs

Info

ID:	228780
PubChem CID:	87565764
Reduced:	ClFSN3O3C26H31 (1)
Stoich.:	ABCD3E3F26G31 (1)
Weight, g/mol:	483.199191
ΔH_f, kcal/mol:	-104.91
Dipole, Da:	7.63
IP(EA), eV:	-8.87(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(2-oxobutyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CCC(=O)CN1C=CC(=N1)/C=C\2/CN(CCC2SC(=O)C)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations