Geometry & MOs

Info

ID:	164732
PubChem CID:	74444193
Reduced:	ClSN6C20H22 (1)
Stoich.:	ABC6D20E22 (1)
Weight, g/mol:	367.075253
ΔH_f, kcal/mol:	139.46
Dipole, Da:	5.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857760
Charge, e:	-1

Chem-info

IUPAC name:

3-[4-(isoquinolin-1-ylmethylsulfamoyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1C2=CC=C(C=C2)Cl)SCC3=CN4C=CC=CC4=N3)[NH+](C)C

DOS

IR

Vibrations