Geometry & MOs

Info

ID:	193443
PubChem CID:	78395319
Reduced:	BrNOH18C23 (1)
Stoich.:	ABCD18E23 (1)
Weight, g/mol:	355.091669
ΔH_f, kcal/mol:	90.85
Dipole, Da:	7.65
IP(EA), eV:	-8.38(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1,3-dimethyl-2,4-dioxo-4aH-benzo[g]pteridin-8-ylidene)amino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C4C=CC=CC4C=CC3=NC2=C5C=C(C=CC5=O)Br

DOS

IR

Vibrations