Geometry & MOs

Info

ID:	229390
PubChem CID:	87567534
Reduced:	FCl2O2S2N4C21H25 (1)
Stoich.:	AB2C2D2E4F21G25 (1)
Weight, g/mol:	446.124647
ΔH_f, kcal/mol:	-71.74
Dipole, Da:	5.22
IP(EA), eV:	-9.07(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-aminoethanethioate

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=CSN=N4)/C3)SC(=O)CN.Cl.Cl

DOS

IR

Vibrations