Geometry & MOs

Info

ID:	140451
PubChem CID:	52699685
Reduced:	SCl2N3O3H16C19 (1)
Stoich.:	AB2C3D3E16F19 (1)
Weight, g/mol:	468.252526
ΔH_f, kcal/mol:	-13.7
Dipole, Da:	7.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771165
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-methylphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=C2C=CC(=CC2=NS(=O)(=O)C3=CC(=C(C=C3)C#N)Cl)Cl)[O-]

DOS

IR

Vibrations