Geometry & MOs

Info

ID:	80907
PubChem CID:	49853853
Reduced:	N2O9C35H36 (1)
Stoich.:	A2B9C35D36 (1)
Weight, g/mol:	271.93068
ΔH_f, kcal/mol:	-305.95
Dipole, Da:	5.86
IP(EA), eV:	-9.87(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-(bromomethylidene)-6-fluorothiochromen-4-one

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC[C@]2(C([C@]1(C)CO)C[C@@H]([C@@]3(C2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C6=CC=C(C=C6)C#N)C

DOS

IR

Vibrations