Geometry & MOs

Info

ID:	256171
PubChem CID:	103137523
Reduced:	NO3C17H25 (1)
Stoich.:	AB3C17D25 (1)
Weight, g/mol:	259.114319
ΔH_f, kcal/mol:	-127.33
Dipole, Da:	1.86
IP(EA), eV:	-9.12(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(1,4-thiazepan-4-yl)isoquinolin-5-amine

Drug info:

PubChemData

Smile

CCOC(=O)CN(CC1CCC(O1)C)CC2=CC=CC=C2

DOS

IR

Vibrations