Geometry & MOs

Info

ID:	399904
PubChem CID:	135043687
Reduced:	ClSO3H19C22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	247.120843
ΔH_f, kcal/mol:	-61.79
Dipole, Da:	5.54
IP(EA), eV:	-8.41(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2S)-2-nitrocyclopentyl]-3-phenylpropan-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[S@](=O)C2=C(C(=CC=C2)Cl)C3=C(C=CC=C3OC(=O)C)C

DOS

IR

Vibrations