Geometry & MOs

Info

ID:	122274
PubChem CID:	50800589
Reduced:	ON5C24H25 (1)
Stoich.:	AB5C24D25 (1)
Weight, g/mol:	413.185175
ΔH_f, kcal/mol:	71.81
Dipole, Da:	8.0
IP(EA), eV:	-8.56(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN3C(=C4CCCCC4=NC3=N2)NCC5=CC=CC=C5OC

DOS

IR

Vibrations