Geometry & MOs

Info

ID:	257112
PubChem CID:	103143858
Reduced:	NOH11C13 (1)
Stoich.:	ABC11D13 (1)
Weight, g/mol:	215.050177
ΔH_f, kcal/mol:	48.57
Dipole, Da:	3.24
IP(EA), eV:	-9.11(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-chlorobut-1-ynyl)isoquinoline

Drug info:

PubChemData

Smile

C1=CC2=C(C=NC=C2)C(=C1)C#CCCO

DOS

IR

Vibrations