Geometry & MOs

Info

ID:	41879
PubChem CID:	8147617
Reduced:	O3N4C21H21 (1)
Stoich.:	A3B4C21D21 (1)
Weight, g/mol:	376.153541
ΔH_f, kcal/mol:	-23.49
Dipole, Da:	7.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814834
Charge, e:	0

Chem-info

IUPAC name:

1-[[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]methyl]-5-methylindole-2,3-dione

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CN3C4=C(C=C(C=C4)C)C(=O)C3=O

DOS

IR

Vibrations