Geometry & MOs

Info

ID:	67099
PubChem CID:	46505872
Reduced:	NOBr2S2H17C18 (1)
Stoich.:	ABC2D2E17F18 (1)
Weight, g/mol:	358.168128
ΔH_f, kcal/mol:	46.8
Dipole, Da:	1.05
IP(EA), eV:	-9.19(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3H-inden-1-one

Drug info:

PubChemData

Smile

CC(N1C/C(=C\C2=CC(=CS2)Br)/C(=O)/C(=C/C3=CC(=CS3)Br)/C1)C

DOS

IR

Vibrations