Geometry & MOs

Info

ID:	304422
PubChem CID:	124590104
Reduced:	N3O4C17H19 (1)
Stoich.:	A3B4C17D19 (1)
Weight, g/mol:	306.12628
ΔH_f, kcal/mol:	-39.59
Dipole, Da:	5.91
IP(EA), eV:	-9.3(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]ethanone

Drug info:

PubChemData

Smile

C1COC[C@@H](N1C2=NC=C(C=C2)[N+](=O)[O-])C[C@H](C3=CC=CC=C3)O

DOS

IR

Vibrations