Geometry & MOs

Info

ID:	925
PubChem CID:	3541
Reduced:	BrSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	445.04596
ΔH_f, kcal/mol:	16.49
Dipole, Da:	7.27
IP(EA), eV:	-9.31(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide

Drug info:

PubChemData

Smile

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br

DOS

IR

Vibrations