Geometry & MOs

Info

ID:	43583
PubChem CID:	10321496
Reduced:	NO2C31H31 (1)
Stoich.:	AB2C31D31 (1)
Weight, g/mol:	449.279075
ΔH_f, kcal/mol:	20.54
Dipole, Da:	6.66
IP(EA), eV:	-8.77(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(C#CC4=CC=C(C=C4)C(=O)N(C)C)O)(C)C

DOS

IR

Vibrations