Geometry & MOs

Info

ID:	174288
PubChem CID:	75748655
Reduced:	ClN2O3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	389.133517
ΔH_f, kcal/mol:	-84.13
Dipole, Da:	6.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.135855
Charge, e:	1

Chem-info

IUPAC name:

1-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-ium-3-one

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC(=O)C1=CC=C(C=C1)OCC2CCCO2)C3=CC=CC=C3Cl

DOS

IR

Vibrations