Geometry & MOs

Info

ID:	422349
PubChem CID:	135117676
Reduced:	NS2O5C16H25 (1)
Stoich.:	AB2C5D16E25 (1)
Weight, g/mol:	347.209658
ΔH_f, kcal/mol:	-227.75
Dipole, Da:	4.83
IP(EA), eV:	-9.4(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)S(=O)(=O)N2CCC3(CC2)[C@H]([C@](CCO3)(C)O)O

DOS

IR

Vibrations