Geometry & MOs

Info

ID:	173739
PubChem CID:	75677079
Reduced:	N2O3H19C26 (1)
Stoich.:	A2B3C19D26 (1)
Weight, g/mol:	321.99396
ΔH_f, kcal/mol:	58.57
Dipole, Da:	7.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.177358
Charge, e:	-1

Chem-info

IUPAC name:

4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-5,6-dihydro-1H-pyrrolo[2,3-c]azepin-8-olate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=CC(=O)C2=C(C(=NN=C2[O-])C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations