Geometry & MOs

Info

ID:	35460
PubChem CID:	7979905
Reduced:	ClN2O5C17H17 (1)
Stoich.:	AB2C5D17E17 (1)
Weight, g/mol:	390.197714
ΔH_f, kcal/mol:	-87.65
Dipole, Da:	10.6
IP(EA), eV:	-9.12(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC1=CC=C(C=C1)OC)OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations