Geometry & MOs

Info

ID:	256791
PubChem CID:	103141391
Reduced:	BrClN3H13C16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	270.086524
ΔH_f, kcal/mol:	88.72
Dipole, Da:	1.72
IP(EA), eV:	-9.36(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-8-amine

Drug info:

PubChemData

Smile

C1=CC2=C(C=NC=C2)C(=C1)C(C3=C(C=CC(=C3)Br)Cl)NN

DOS

IR

Vibrations