Geometry & MOs

Info

ID:	39936
PubChem CID:	8143231
Reduced:	O3N4C17H21 (1)
Stoich.:	A3B4C17D21 (1)
Weight, g/mol:	328.153541
ΔH_f, kcal/mol:	-11.18
Dipole, Da:	7.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755384
Charge, e:	0

Chem-info

IUPAC name:

2-[2-methoxyethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-prop-2-ynylacetamide

Drug info:

PubChemData

Smile

COCC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NCC#C

DOS

IR

Vibrations