Geometry & MOs

Info

ID:	933
PubChem CID:	3549
Reduced:	BrN2O5C17H17 (1)
Stoich.:	AB2C5D17E17 (1)
Weight, g/mol:	408.03208
ΔH_f, kcal/mol:	-161.52
Dipole, Da:	3.92
IP(EA), eV:	-9.45(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N

DOS

IR

Vibrations