Geometry & MOs

Info

ID:	37827
PubChem CID:	8024928
Reduced:	BrSN4C17H18 (1)
Stoich.:	ABC4D17E18 (1)
Weight, g/mol:	320.176287
ΔH_f, kcal/mol:	135.46
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.891725
Charge, e:	1

Chem-info

IUPAC name:

[1-(2-cyanoethyl)indol-3-yl]methyl-(2-phenoxyethyl)azanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2N=CC(=N2)C[NH2+]CCSC3=CC=C(C=C3)Br

DOS

IR

Vibrations