Geometry & MOs

Info

ID:	139162
PubChem CID:	52483855
Reduced:	OF2S3N5H14C18 (1)
Stoich.:	AB2C3D5E14F18 (1)
Weight, g/mol:	401.17597
ΔH_f, kcal/mol:	-8.77
Dipole, Da:	8.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.011416
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

C1=CC=[N+]2C(=C1)NC(=CC2=O)CSC3=NN=C(S3)NC4=CC=C(C=C4)SC(F)F

DOS

IR

Vibrations