Geometry & MOs

Info

ID:	416713
PubChem CID:	135090164
Reduced:	SN3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	441.172228
ΔH_f, kcal/mol:	74.72
Dipole, Da:	3.39
IP(EA), eV:	-8.52(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]-1,3-dimethylbenzimidazol-2-one

Drug info:

PubChemData

Smile

CN(CC1=CC(=CC=C1)SC)CC2=CN=CN2C3CC3

DOS

IR

Vibrations