Geometry & MOs

Info

ID:	360648
PubChem CID:	127301293
Reduced:	N3O4C17H19 (1)
Stoich.:	A3B4C17D19 (1)
Weight, g/mol:	357.18009
ΔH_f, kcal/mol:	-97.69
Dipole, Da:	8.0
IP(EA), eV:	-9.09(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1COCCC1(CO)NCC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations