Geometry & MOs

Info

ID:	420223
PubChem CID:	135111917
Reduced:	SN2O4C17H26 (1)
Stoich.:	AB2C4D17E26 (1)
Weight, g/mol:	381.205242
ΔH_f, kcal/mol:	-164.69
Dipole, Da:	4.02
IP(EA), eV:	-9.53(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC=C1)C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C

DOS

IR

Vibrations