Geometry & MOs

Info

ID:	184552
PubChem CID:	77175055
Reduced:	O2N3H13C14 (1)
Stoich.:	A2B3C13D14 (1)
Weight, g/mol:	378.161329
ΔH_f, kcal/mol:	-6.75
Dipole, Da:	1.78
IP(EA), eV:	-8.51(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-hydroxy-1-oxo-7-pyridin-4-ylsulfanyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1COC2=C1C=CC=C2C3=CC=C4N3NC(=O)NC4

DOS

IR

Vibrations