Geometry & MOs

Info

ID:	161707
PubChem CID:	57392384
Reduced:	BrO4H25C28 (1)
Stoich.:	AB4C25D28 (1)
Weight, g/mol:	388.065513
ΔH_f, kcal/mol:	-43.46
Dipole, Da:	4.82
IP(EA), eV:	-8.57(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5-dinitro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=C/C2=C(C(=CC(=C2)OC)OC)/C=C/C(=O)/C=C/C3=CC(=CC=C3)Br

DOS

IR

Vibrations