Geometry & MOs

Info

ID:	416838
PubChem CID:	135090532
Reduced:	N2S2O3C15H20 (1)
Stoich.:	A2B2C3D15E20 (1)
Weight, g/mol:	378.230728
ΔH_f, kcal/mol:	-90.72
Dipole, Da:	4.85
IP(EA), eV:	-9.08(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(3-methylphenyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC1=CC[C@@H]2CN(C[C@@H]2C1)C(=O)CNS(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations