Geometry & MOs

Info

ID:	139161
PubChem CID:	52483854
Reduced:	SN2O5H17C22 (1)
Stoich.:	AB2C5D17E22 (1)
Weight, g/mol:	450.032855
ΔH_f, kcal/mol:	-100.28
Dipole, Da:	9.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110368
Charge, e:	1

Chem-info

IUPAC name:

2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)C3=CC=C(S3)C(=O)OCC4=CC(=O)[N+]5=CC=CC=C5N4

DOS

IR

Vibrations