Geometry & MOs

Info

ID:	421074
PubChem CID:	135115353
Reduced:	N3O4C23H23 (1)
Stoich.:	A3B4C23D23 (1)
Weight, g/mol:	322.144806
ΔH_f, kcal/mol:	-102.07
Dipole, Da:	10.88
IP(EA), eV:	-9.47(-1.22)
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]-(4-chlorophenyl)methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=CC=C(C(=O)N2)C(=O)N[C@H]3COC[C@H]3CC4=CC=NC=C4

DOS

IR

Vibrations