Geometry & MOs

Info

ID:	343463
PubChem CID:	127266636
Reduced:	NSO5C16H25 (1)
Stoich.:	ABC5D16E25 (1)
Weight, g/mol:	337.0226
ΔH_f, kcal/mol:	-230.08
Dipole, Da:	4.0
IP(EA), eV:	-9.8(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromo-7-fluoroisoquinolin-1-yl)pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1CC(=O)O)C)S(=O)(=O)N[C@@H](C)C(C)OC)C

DOS

IR

Vibrations