Geometry & MOs

Info

ID:	137414
PubChem CID:	52205286
Reduced:	NSO2C9H11 (2)
Stoich.:	ABC2D9E11 (2)
Weight, g/mol:	366.161329
ΔH_f, kcal/mol:	-121.46
Dipole, Da:	7.88
IP(EA), eV:	-9.19(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4R)-7,7-dimethyl-1-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OC

DOS

IR

Vibrations