Geometry & MOs

Info

ID:	416693
PubChem CID:	135090122
Reduced:	S2N3O3C19H27 (1)
Stoich.:	A2B3C3D19E27 (1)
Weight, g/mol:	313.215413
ΔH_f, kcal/mol:	-92.77
Dipole, Da:	6.1
IP(EA), eV:	-8.97(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-7-(1H-indol-4-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C2=CC(=C(S2)C)S(=O)(=O)N3CCC[C@@]4(C3)CCC[C@H]4OC

DOS

IR

Vibrations