Geometry & MOs

Info

ID:	39892
PubChem CID:	8143149
Reduced:	ON3C21H26 (1)
Stoich.:	AB3C21D26 (1)
Weight, g/mol:	335.199762
ΔH_f, kcal/mol:	20.7
Dipole, Da:	8.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783895
Charge, e:	0

Chem-info

IUPAC name:

2-[[butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations