Geometry & MOs

Info

ID:	39931
PubChem CID:	8143226
Reduced:	O3N4C22H23 (1)
Stoich.:	A3B4C22D23 (1)
Weight, g/mol:	390.169191
ΔH_f, kcal/mol:	24.45
Dipole, Da:	8.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761572
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-methoxyethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COCC[NH+](CC1=NOC(=C1)C2=CC=CC=C2)CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations