Geometry & MOs

Info

ID:	141489
PubChem CID:	52882605
Reduced:	O2N8C23H29 (1)
Stoich.:	A2B8C23D29 (1)
Weight, g/mol:	360.214798
ΔH_f, kcal/mol:	78.71
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755302
Charge, e:	1

Chem-info

IUPAC name:

(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]azanium

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCN(CC1)C2=NC=CC=N2)[NH+]3CCC(CC3)C4=NC(=NO4)C5=CC=CC=N5

DOS

IR

Vibrations