Geometry & MOs

Info

ID:	121323
PubChem CID:	50763660
Reduced:	SN5O5H19C21 (1)
Stoich.:	AB5C5D19E21 (1)
Weight, g/mol:	495.15764
ΔH_f, kcal/mol:	-106.67
Dipole, Da:	7.97
IP(EA), eV:	-8.9(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-2H-1,2,4-triazin-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=CC=C1C2=NNC(=NC2=O)SCC(=O)NC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations