Geometry & MOs

Info

ID:	179085
PubChem CID:	76431694
Reduced:	O2N4C27H38 (1)
Stoich.:	A2B4C27D38 (1)
Weight, g/mol:	422.202799
ΔH_f, kcal/mol:	-41.34
Dipole, Da:	5.38
IP(EA), eV:	-8.69(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-thiophen-2-ylmethanone

Drug info:

PubChemData

Smile

CN(CCC1=CC=CC=C1)C(=O)CCC2CN(CCC2N3CCOCC3)CC4=CN=CC=C4

DOS

IR

Vibrations