Geometry & MOs

Info

ID:	48634
PubChem CID:	11110193
Reduced:	BOC22H35 (1)
Stoich.:	ABC22D35 (1)
Weight, g/mol:	326.077679
ΔH_f, kcal/mol:	-85.64
Dipole, Da:	2.13
IP(EA), eV:	-9.27(1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]indene-1-carbaldehyde

Drug info:

PubChemData

Smile

B([C@@H]1[C@H](CC[C@@H]2[C@H]1C2)C)([C@@H]3[C@H](CC[C@@H]4[C@H]3C4)C)O[C@@H]5CCCC=C5

DOS

IR

Vibrations