Geometry & MOs

Info

ID:	144249
PubChem CID:	53337747
Reduced:	O2N3S3H10C13 (1)
Stoich.:	A2B3C3D10E13 (1)
Weight, g/mol:	381.095869
ΔH_f, kcal/mol:	49.71
Dipole, Da:	13.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854969
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-difluorophenyl)-6-ethoxy-3-(thiomorpholine-4-carbonyl)pyridazin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C3=C(C(=NC(=S)N3)[O-])SC2=S

DOS

IR

Vibrations