Geometry & MOs

Info

ID:	37287
PubChem CID:	8019153
Reduced:	BrON2C13H20 (1)
Stoich.:	ABC2D13E20 (1)
Weight, g/mol:	411.168188
ΔH_f, kcal/mol:	-27.85
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754397
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

Drug info:

PubChemData

Smile

CCC(C)(C)[NH2+]CC(=O)NC1=CC=CC=C1Br

DOS

IR

Vibrations