Geometry & MOs

Info

ID:	165512
PubChem CID:	74559773
Reduced:	N3O4C22H32 (1)
Stoich.:	A3B4C22D32 (1)
Weight, g/mol:	394.062343
ΔH_f, kcal/mol:	-95.9
Dipole, Da:	7.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.062929
Charge, e:	-2

Chem-info

IUPAC name:

3-methyl-4-[5-[(4-oxido-6-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-ylidene)methyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C[NH2+]CCC2=CC=CC=N2)OCC(CN3CCOCC3)O

DOS

IR

Vibrations