Geometry & MOs

Info

ID:	44591
PubChem CID:	10504247
Reduced:	BrSO2N5C19H20 (1)
Stoich.:	ABC2D5E19F20 (1)
Weight, g/mol:	462.110338
ΔH_f, kcal/mol:	64.54
Dipole, Da:	1.51
IP(EA), eV:	-8.59(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-benzoyloxy-4-oxo-2-phenylchromen-7-yl) benzoate

Drug info:

PubChemData

Smile

CC1=NN(C(=S)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)Br)CN4CCOCC4

DOS

IR

Vibrations