Geometry & MOs

Info

ID:	142994
PubChem CID:	53129605
Reduced:	N4O5H23C25 (1)
Stoich.:	A4B5C23D25 (1)
Weight, g/mol:	497.143665
ΔH_f, kcal/mol:	-107.73
Dipole, Da:	5.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.165043
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=O)C[N+]2=C3C=CC=CC3=C(NC2=O)NCC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations