Geometry & MOs

Info

ID:	166933
PubChem CID:	74756919
Reduced:	BrO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	432.155946
ΔH_f, kcal/mol:	6.16
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752309
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoate

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=O)C=CC3=C(C=CC(=C3)Br)OC

DOS

IR

Vibrations