Geometry & MOs

Info

ID:	133654
PubChem CID:	51570070
Reduced:	ClSN2O4C19H22 (1)
Stoich.:	ABC2D4E19F22 (1)
Weight, g/mol:	401.005077
ΔH_f, kcal/mol:	-112.59
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.098049
Charge, e:	-2

Chem-info

IUPAC name:

4-chloro-3-[5-[(E)-2-(5-nitro-4-oxido-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

C[C@H](C(C)C)NC(=O)C1=CC(=CC=C1)S(=O)(=O)[N-]C2=C(C=CC(=C2)Cl)OC

DOS

IR

Vibrations