Geometry & MOs

Info

ID:	39895
PubChem CID:	8143159
Reduced:	ON4C21H23 (1)
Stoich.:	AB4C21D23 (1)
Weight, g/mol:	346.179361
ΔH_f, kcal/mol:	66.04
Dipole, Da:	8.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772644
Charge, e:	0

Chem-info

IUPAC name:

2-[[butyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC[NH+](CC1=CC=CC=C1C#N)CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations