Geometry & MOs

Info

ID:	35462
PubChem CID:	7979907
Reduced:	ClN3O5C14H16 (1)
Stoich.:	AB3C5D14E16 (1)
Weight, g/mol:	390.197714
ΔH_f, kcal/mol:	-128.38
Dipole, Da:	6.43
IP(EA), eV:	-9.89(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC(C1)NC(=O)NC(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations