Geometry & MOs

Info

ID:	225710
PubChem CID:	87225383
Reduced:	BrO2N4H5C8 (1)
Stoich.:	AB2C4D5E8 (1)
Weight, g/mol:	402.144038
ΔH_f, kcal/mol:	64.18
Dipole, Da:	6.81
IP(EA), eV:	-9.48(-2.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3E)-3-[5-[5-(diaminomethylidene)-1,4-dihydropyrrolo[3,2-b]pyridin-2-yl]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-oxocyclohexa-1,5-dien-1-yl]urea

Drug info:

PubChemData

Smile

C\1=C(C(=O)C(=C/C1=C\2/NNN=N2)Br)C=O

DOS

IR

Vibrations