Geometry & MOs

Info

ID:	165490
PubChem CID:	74557444
Reduced:	BrN2O6H15C21 (1)
Stoich.:	AB2C6D15E21 (1)
Weight, g/mol:	424.072907
ΔH_f, kcal/mol:	-85.46
Dipole, Da:	14.98
IP(EA), eV:	-8.87(-2.5)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

3-[[2-methoxy-6-[(1-methyl-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene)methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2C(=O)C(=CC3=C(C=CC(=C3)Br)OCC(=O)[O-])C(=NC2=O)[O-]

DOS

IR

Vibrations