Geometry & MOs

Info

ID:	403865
PubChem CID:	135062221
Reduced:	BrNO2H7C8 (2)
Stoich.:	ABC2D7E8 (2)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	25.84
Dipole, Da:	0.12
IP(EA), eV:	-9.97(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methylidene]-1-methyl-7-phenyl-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazol-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[C@@H](C[N+](=O)[O-])[C@H](C[N+](=O)[O-])C2=CC=C(C=C2)Br)Br

DOS

IR

Vibrations