Geometry & MOs

Info

ID:	445100
PubChem CID:	135264534
Reduced:	N5H33C48 (1)
Stoich.:	A5B33C48 (1)
Weight, g/mol:	329.064113
ΔH_f, kcal/mol:	252.05
Dipole, Da:	3.7
IP(EA), eV:	-7.93(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(6-chloro-1H-indol-5-yl)phenyl]sulfanylbutan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C=CC3=C2C4=C(C=C3)C5=CC=CC=C5N4C6=CC(=CC(=C6)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations