Geometry & MOs

Info

ID:	307843
PubChem CID:	125309817
Reduced:	N4O4H20C21 (1)
Stoich.:	A4B4C20D21 (1)
Weight, g/mol:	334.073576
ΔH_f, kcal/mol:	20.15
Dipole, Da:	16.19
IP(EA), eV:	-8.75(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[2-[[(6R)-6-methyl-5-oxo-6H-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)CCN2CN=C3C4=CC=CC=C4N=C3C2=O)OC

DOS

IR

Vibrations