Geometry & MOs

Info

ID:	51708
PubChem CID:	12014431
Reduced:	ClSO4N5H18C25 (1)
Stoich.:	ABC4D5E18F25 (1)
Weight, g/mol:	546.07801
ΔH_f, kcal/mol:	-43.05
Dipole, Da:	6.64
IP(EA), eV:	-8.5(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[6-(4-nitrophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)NC3=NC(=O)NC(=C3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5

DOS

IR

Vibrations