Geometry & MOs

Info

ID:	404954
PubChem CID:	135071855
Reduced:	BrNSO4H32C35 (1)
Stoich.:	ABCD4E32F35 (1)
Weight, g/mol:	273.048733
ΔH_f, kcal/mol:	-9.93
Dipole, Da:	4.14
IP(EA), eV:	-9.13(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-6-chloro-4-fluoroisoquinoline;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)[C@@H](CC2=CC=CC=C2)C(C#CC3=CC=C(C=C3)Br)(C4=CC=CC=C4)OC(=O)C

DOS

IR

Vibrations