Geometry & MOs

Info

ID:	122277
PubChem CID:	50800741
Reduced:	OF3N6H21C23 (1)
Stoich.:	AB3C6D21E23 (1)
Weight, g/mol:	399.169525
ΔH_f, kcal/mol:	-52.31
Dipole, Da:	5.83
IP(EA), eV:	-8.82(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=C(N3C(=NC(=N3)C4=CC=CO4)N=C2C1)N5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F

DOS

IR

Vibrations