Geometry & MOs

Info

ID:	257076
PubChem CID:	103143604
Reduced:	SN2C17H22 (1)
Stoich.:	AB2C17D22 (1)
Weight, g/mol:	225.101445
ΔH_f, kcal/mol:	26.06
Dipole, Da:	1.94
IP(EA), eV:	-8.58(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

isoquinolin-8-yl(1H-1,2,4-triazol-5-yl)methanamine

Drug info:

PubChemData

Smile

C1CCC(CC1)SCC(C2=CC=CC3=C2C=NC=C3)N

DOS

IR

Vibrations