Geometry & MOs

Info

ID:	438934
PubChem CID:	135228695
Reduced:	N2O4C25H26 (1)
Stoich.:	A2B4C25D26 (1)
Weight, g/mol:	413.210327
ΔH_f, kcal/mol:	-81.76
Dipole, Da:	6.39
IP(EA), eV:	-9.0(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1R)-2-(4,6-diazatricyclo[6.5.0.02,6]trideca-1(8),2,4,12-tetraen-10-yn-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-phenylethanone

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)C2=C(C=C3C(=C2)CC(N4C3=CC(=O)C(=C4)C5C(O5)O)C(C)C)OC

DOS

IR

Vibrations