Geometry & MOs

Info

ID:	414520
PubChem CID:	135087479
Reduced:	O3N4C23H28 (1)
Stoich.:	A3B4C23D28 (1)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	-57.16
Dipole, Da:	5.22
IP(EA), eV:	-9.17(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)[C@]2(C[C@H]3CC[C@@H]2N3CC4=C(NN=C4)C(=O)O)CC5=CC=CC=C5

DOS

IR

Vibrations