Geometry & MOs

Info

ID:	61248
PubChem CID:	26707409
Reduced:	ClN3O3H18C20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	462.157102
ΔH_f, kcal/mol:	-65.37
Dipole, Da:	6.07
IP(EA), eV:	-9.52(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-N-[(7-chloro-4-oxo-1H-quinazolin-2-yl)methyl]-N-propylprop-2-enamide

Drug info:

PubChemData

Smile

CCN(CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl)C(=O)[C@H]3CC4=CC=CC=C4O3

DOS

IR

Vibrations