Geometry & MOs

Info

ID:	145286
PubChem CID:	53493005
Reduced:	O2N5C32H33 (1)
Stoich.:	A2B5C32D33 (1)
Weight, g/mol:	337.167794
ΔH_f, kcal/mol:	59.35
Dipole, Da:	7.01
IP(EA), eV:	-8.54(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-butyl-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]furan-1-yl)-pyridin-2-ylmethanone

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)/C=C/2\CCCN=C2C3=CN=CC=C3)OC.C1[C@@H]2CNC[C@H]1C3=CC4=NC=CN=C4C=C23

DOS

IR

Vibrations