Geometry & MOs

Info

ID:	174893
PubChem CID:	75826724
Reduced:	BrSN2O4H18C20 (1)
Stoich.:	ABC2D4E18F20 (1)
Weight, g/mol:	462.02489
ΔH_f, kcal/mol:	-40.26
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761045
Charge, e:	0

Chem-info

IUPAC name:

4-(4-bromophenyl)-2-(2-cyclopropyl-2-oxoethyl)sulfanyl-5-[ethoxy(hydroxy)methylidene]-6-oxo-3,4-dihydropyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=C1C(C(C(=NC1=O)SCC(=O)C2CC2)C#N)C3=CC=C(C=C3)Br)[O-]

DOS

IR

Vibrations