Geometry & MOs

Info

ID:	35442
PubChem CID:	7979877
Reduced:	ClN2O4C15H19 (1)
Stoich.:	AB2C4D15E19 (1)
Weight, g/mol:	395.187878
ΔH_f, kcal/mol:	-97.73
Dipole, Da:	2.76
IP(EA), eV:	-9.8(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1NC(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations