Geometry & MOs

Info

ID:	85903
PubChem CID:	49880008
Reduced:	ClSBr2O2N3H17C19 (1)
Stoich.:	ABC2D2E3F17G19 (1)
Weight, g/mol:	418.02901
ΔH_f, kcal/mol:	27.37
Dipole, Da:	5.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821111
Charge, e:	-1

Chem-info

IUPAC name:

[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate;bromide

Drug info:

PubChemData

Smile

CC1=C(N=C(N1CC=C)NS(=O)(=O)C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Cl.[Br-]

DOS

IR

Vibrations