Geometry & MOs

Info

ID:	228102
PubChem CID:	87563455
Reduced:	BrNO3H18C20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	348.032876
ΔH_f, kcal/mol:	-44.73
Dipole, Da:	4.37
IP(EA), eV:	-8.75(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobut-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)CC=O)Br

DOS

IR

Vibrations