Geometry & MOs

Info

ID:	338828
PubChem CID:	127259839
Reduced:	NSO3H15C19 (1)
Stoich.:	ABC3D15E19 (1)
Weight, g/mol:	313.038434
ΔH_f, kcal/mol:	-14.13
Dipole, Da:	9.16
IP(EA), eV:	-8.89(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-3-hydroxy-4-[sulfanyl-[4-(trifluoromethyl)anilino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=CC=C(C=C2)N/C(=C\3/C=CC(=O)C=C3O)/S

DOS

IR

Vibrations