Geometry & MOs

Info

ID:	256965
PubChem CID:	103142773
Reduced:	N3O4C13H13 (1)
Stoich.:	A3B4C13D13 (1)
Weight, g/mol:	279.089543
ΔH_f, kcal/mol:	-38.44
Dipole, Da:	6.25
IP(EA), eV:	-9.7(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-benzodioxol-5-yl(isoquinolin-8-yl)methanol

Drug info:

PubChemData

Smile

CN(CC(=O)OC)C1=C2C=NC=CC2=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations