Geometry & MOs

Info

ID:	418274
PubChem CID:	135104039
Reduced:	N2O3C18H22 (1)
Stoich.:	A2B3C18D22 (1)
Weight, g/mol:	313.179027
ΔH_f, kcal/mol:	-89.58
Dipole, Da:	5.8
IP(EA), eV:	-8.95(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)OC(=C2C)CN3C[C@@H]4COC[C@H](C3)NC4=O

DOS

IR

Vibrations