Geometry & MOs

Info

ID:	179455
PubChem CID:	76485252
Reduced:	BrN3O6C19H19 (1)
Stoich.:	AB3C6D19E19 (1)
Weight, g/mol:	446.122634
ΔH_f, kcal/mol:	-174.88
Dipole, Da:	9.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.899651
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]methoxy]phenyl]-4-oxo-5H-pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCCBr)CN3C(C=CC=[N+]3C(=O)O)C(=O)O

DOS

IR

Vibrations