Geometry & MOs

Info

ID:	142993
PubChem CID:	53129604
Reduced:	N4O5H25C26 (1)
Stoich.:	A4B5C25D26 (1)
Weight, g/mol:	459.166845
ΔH_f, kcal/mol:	-109.83
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.154559
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-3H-quinazolin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)C[N+]2=C3C=CC=CC3=C(NC2=O)NCC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations