Geometry & MOs

Info

ID:	256921
PubChem CID:	103142432
Reduced:	ON2C16H24 (1)
Stoich.:	AB2C16D24 (1)
Weight, g/mol:	346.00654
ΔH_f, kcal/mol:	-31.52
Dipole, Da:	3.45
IP(EA), eV:	-8.56(0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroisoquinoline

Drug info:

PubChemData

Smile

CN(CC1CCCOC1)C2=CC=CC3=C2CNCC3

DOS

IR

Vibrations