Geometry & MOs

Info

ID:	256468
PubChem CID:	103139416
Reduced:	ON3C16H17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	273.118735
ΔH_f, kcal/mol:	33.62
Dipole, Da:	3.64
IP(EA), eV:	-9.38(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isoquinolin-8-yl-2-(thian-4-yl)ethanol

Drug info:

PubChemData

Smile

CCC1=NN(C(=C1)C(C2=CC=CC3=C2C=NC=C3)O)C

DOS

IR

Vibrations