Geometry & MOs

Info

ID:	422335
PubChem CID:	135117657
Reduced:	ON2C10H12 (2)
Stoich.:	AB2C10D12 (2)
Weight, g/mol:	349.146013
ΔH_f, kcal/mol:	-33.73
Dipole, Da:	3.85
IP(EA), eV:	-8.91(-0.43)
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-naphthyridin-7-yl]sulfonyl]benzonitrile

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CN=C(C=C2)N3C[C@H]([C@H](C3)O)CC4=CC=NC=C4

DOS

IR

Vibrations