Geometry & MOs

Info

ID:	190469
PubChem CID:	78009440
Reduced:	OF2N6C17H17 (1)
Stoich.:	AB2C6D17E17 (1)
Weight, g/mol:	384.207388
ΔH_f, kcal/mol:	-29.14
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973753
Charge, e:	2

Chem-info

IUPAC name:

1-cyclopentyl-2-ethyl-7-(3-fluoro-2-methylanilino)-4-methylpyrimido[5,4-e][1,2,4]triazine-1,4-diium-3-one

Drug info:

PubChemData

Smile

CN1C2=CN=C(N=C2[N+](=NC1=O)C3CCCC3)NC4=C(C=CC=C4F)F

DOS

IR

Vibrations