Geometry & MOs

Info

ID:	178565
PubChem CID:	76349594
Reduced:	SO4N5C25H27 (1)
Stoich.:	AB4C5D25E27 (1)
Weight, g/mol:	418.180504
ΔH_f, kcal/mol:	-87.7
Dipole, Da:	7.02
IP(EA), eV:	-9.48(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoylamino]methyl]-3-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)NC3C(C(=O)NC(=O)N3CCOC)NCC4=CC=CC=C4

DOS

IR

Vibrations