Geometry & MOs

Info

ID:	226627
PubChem CID:	87544466
Reduced:	SN3O3F4H13C20 (1)
Stoich.:	AB3C3D4E13F20 (1)
Weight, g/mol:	354.097998
ΔH_f, kcal/mol:	-199.46
Dipole, Da:	1.75
IP(EA), eV:	-9.37(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-(1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)indole-6-carbonitrile

Drug info:

PubChemData

Smile

C1C(C1(C(=O)NC2=NC=CS2)OC(=O)C(F)(F)F)C3=CN=C(C=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations