Geometry & MOs

Info

ID:	193570
PubChem CID:	78408509
Reduced:	ON7C18H19 (1)
Stoich.:	AB7C18D19 (1)
Weight, g/mol:	428.144432
ΔH_f, kcal/mol:	125.96
Dipole, Da:	7.51
IP(EA), eV:	-8.17(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[[4-methoxy-3-(7-oxo-3,7a-dihydrotriazolo[4,5-d]pyrimidin-5-yl)anilino]methylidene]propanedioate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C3=C(C(=O)NC4N3NNC4C5=CC=CC=C5)NN2

DOS

IR

Vibrations