Geometry & MOs

Info

ID:	242841
PubChem CID:	99213340
Reduced:	BrOSN3C20H24 (1)
Stoich.:	ABCD3E20F24 (1)
Weight, g/mol:	464.188212
ΔH_f, kcal/mol:	12.34
Dipole, Da:	2.7
IP(EA), eV:	-8.85(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-oxo-3-phenyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1CCC(C1)(C2=CC=C(C=C2)Br)C(=O)N3CCN(CC3)CC4=CSC=N4

DOS

IR

Vibrations