Geometry & MOs

Info

ID:	309108
PubChem CID:	126537293
Reduced:	N3H27C46 (1)
Stoich.:	A3B27C46 (1)
Weight, g/mol:	396.123383
ΔH_f, kcal/mol:	243.06
Dipole, Da:	3.92
IP(EA), eV:	-8.63(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[4-cyano-3-(fluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-nitroindol-1-yl)propanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3N=C2C4=NC(=NC5=CC=CC=C54)C6=C7C8=CC=CC=C8C9(C7=CC=C6)C1=CC=CC=C1C1=CC=CC=C91

DOS

IR

Vibrations