Geometry & MOs

Info

ID:	246722
PubChem CID:	103064735
Reduced:	FSN3O3C11H12 (1)
Stoich.:	ABC3D3E11F12 (1)
Weight, g/mol:	273.093583
ΔH_f, kcal/mol:	-74.2
Dipole, Da:	8.13
IP(EA), eV:	-8.58(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-amino-N-(thiolan-3-yl)isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C1CSCC1NC(=O)C2=CC(=C(C=C2[N+](=O)[O-])F)N

DOS

IR

Vibrations