Geometry & MOs

Info

ID:	135940
PubChem CID:	51957065
Reduced:	SCl2O4N5H16C18 (1)
Stoich.:	AB2C4D5E16F18 (1)
Weight, g/mol:	405.129317
ΔH_f, kcal/mol:	-30.47
Dipole, Da:	5.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867050
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-2-[4-[(2R)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN2C=C(C=N2)[N-]S(=O)(=O)C3=CC=C(C=C3)N4C(=O)C(=C(C=N4)Cl)Cl

DOS

IR

Vibrations