Geometry & MOs

Info

ID:	39894
PubChem CID:	8143157
Reduced:	ClON4C23H24 (1)
Stoich.:	ABC4D23E24 (1)
Weight, g/mol:	347.187186
ΔH_f, kcal/mol:	48.51
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.291133
Charge, e:	1

Chem-info

IUPAC name:

butyl-[(2-cyanophenyl)methyl]-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCCC[NH+](CC1=CC2=CC=CC=C2N=C1Cl)CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations