Geometry & MOs

Info

ID:	421182
PubChem CID:	135115520
Reduced:	SN2O4C17H24 (1)
Stoich.:	AB2C4D17E24 (1)
Weight, g/mol:	340.215078
ΔH_f, kcal/mol:	-132.08
Dipole, Da:	6.16
IP(EA), eV:	-9.62(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)C2(CC2)C3=CC=CC=C3

DOS

IR

Vibrations