Geometry & MOs

Info

ID:	138262
PubChem CID:	52336192
Reduced:	BrSO2N4C14H17 (1)
Stoich.:	ABC2D4E14F17 (1)
Weight, g/mol:	389.266499
ΔH_f, kcal/mol:	-18.76
Dipole, Da:	6.54
IP(EA), eV:	-9.19(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3R)-1-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-N-propylpiperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC=NN1C(C)C)NC(=O)C2=CC=C(S2)Br

DOS

IR

Vibrations