Geometry & MOs

Info

ID:	932
PubChem CID:	3548
Reduced:	SN2C15H18 (1)
Stoich.:	AB2C15D18 (1)
Weight, g/mol:	258.11907
ΔH_f, kcal/mol:	39.71
Dipole, Da:	4.16
IP(EA), eV:	-8.86(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(azepan-4-ylsulfanyl)isoquinoline

Drug info:

PubChemData

Smile

C1CC(CCNC1)SC2=CC=CC3=C2C=CN=C3

DOS

IR

Vibrations