Geometry & MOs

Info

ID:	256999
PubChem CID:	103143003
Reduced:	ON2C16H20 (1)
Stoich.:	AB2C16D20 (1)
Weight, g/mol:	268.096026
ΔH_f, kcal/mol:	-10.09
Dipole, Da:	3.07
IP(EA), eV:	-8.96(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(CCN1C)(C2=CC=CC3=C2C=NC=C3)O

DOS

IR

Vibrations