Geometry & MOs

Info

ID:	190468
PubChem CID:	78009019
Reduced:	SN2O5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	359.143191
ΔH_f, kcal/mol:	-179.17
Dipole, Da:	7.76
IP(EA), eV:	-8.82(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-cyclopentyl-7-(2,6-difluoroanilino)-4-methylpyrimido[5,4-e][1,2,4]triazin-1-ium-3-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(CC1C(=O)O)COC2=CN=CC(=C2)C3=CSC=C3

DOS

IR

Vibrations