Geometry & MOs

Info

ID:	167089
PubChem CID:	74779045
Reduced:	N2O2C20H27 (1)
Stoich.:	A2B2C20D27 (1)
Weight, g/mol:	366.156615
ΔH_f, kcal/mol:	-27.33
Dipole, Da:	9.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.891246
Charge, e:	1

Chem-info

IUPAC name:

[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-methyl-[(4-oxo-4aH-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CC2(CCC[NH+](C2)CC3=CC=NC=C3)CO

DOS

IR

Vibrations