Geometry & MOs

Info

ID:	39916
PubChem CID:	8143201
Reduced:	N4O4C19H21 (1)
Stoich.:	A4B4C19D21 (1)
Weight, g/mol:	368.148455
ΔH_f, kcal/mol:	-2.33
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764904
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COCC[NH+](CC1=CC=C(C=C1)[N+](=O)[O-])CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations