Geometry & MOs

Info

ID:	171019
PubChem CID:	75312690
Reduced:	ClN2S2O4C18H22 (1)
Stoich.:	AB2C2D4E18F22 (1)
Weight, g/mol:	396.053328
ΔH_f, kcal/mol:	-86.51
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.003869
Charge, e:	-1

Chem-info

IUPAC name:

3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methylidene-1,2,4-triazin-5-one;chloride

Drug info:

PubChemData

Smile

CN(C)CCOC(=O)CCN1C(=O)C(=CC2=CC=CC=C2OC)SC1=S.[Cl-]

DOS

IR

Vibrations