Geometry & MOs

Info

ID:	54725
PubChem CID:	17389164
Reduced:	Br2I2N3O3H15C27 (1)
Stoich.:	A2B2C3D3E15F27 (1)
Weight, g/mol:	437.99637
ΔH_f, kcal/mol:	85.9
Dipole, Da:	4.97
IP(EA), eV:	-8.84(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-2-bromo-4-nitro-6-[[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)N/C=C/4\C=C(C=C(C4=O)I)Br)N/C=C\5/C=C(C=C(C5=O)I)Br

DOS

IR

Vibrations