Geometry & MOs

Info

ID:	137456
PubChem CID:	52210144
Reduced:	SO2N3C16H18 (1)
Stoich.:	AB2C3D16E18 (1)
Weight, g/mol:	398.243024
ΔH_f, kcal/mol:	-25.35
Dipole, Da:	7.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.736411
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(4-methylpiperazin-1-yl)-2-phenylethyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](CN(C1)C(=O)C2=CC3=C(C=C2)C(=NC(=S)N3)[O-])C

DOS

IR

Vibrations