Geometry & MOs

Info

ID:	421117
PubChem CID:	135115400
Reduced:	N2O4C19H22 (1)
Stoich.:	A2B4C19D22 (1)
Weight, g/mol:	388.156912
ΔH_f, kcal/mol:	-110.95
Dipole, Da:	2.87
IP(EA), eV:	-8.58(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N[C@@H]2COC[C@H]2CC3=CC=NC=C3)OC

DOS

IR

Vibrations