Geometry & MOs

Info

ID:	416122
PubChem CID:	135089130
Reduced:	SO2N3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	309.209264
ΔH_f, kcal/mol:	-48.42
Dipole, Da:	2.2
IP(EA), eV:	-8.9(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-(naphthalen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CSC(=N1)NC(=O)CN2CCC(C2)(C3=CC=CC=C3)O

DOS

IR

Vibrations