Geometry & MOs

Info

ID:	19082
PubChem CID:	554367
Reduced:	BrSN2O5H17C18 (1)
Stoich.:	ABC2D5E17F18 (1)
Weight, g/mol:	452.00416
ΔH_f, kcal/mol:	-87.97
Dipole, Da:	8.01
IP(EA), eV:	-9.18(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC2=C1CCCC2)N=CC3=C(C(=CC(=C3)[N+](=O)[O-])Br)O

DOS

IR

Vibrations