Geometry & MOs

Info

ID:	418119
PubChem CID:	135103608
Reduced:	ClN3O4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	397.171165
ΔH_f, kcal/mol:	-127.5
Dipole, Da:	8.7
IP(EA), eV:	-9.43(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)O)OC1=C(C=C(C=C1)CN(CCO)CC2=NC=CN2)Cl

DOS

IR

Vibrations