Geometry & MOs

Info

ID:	214491
PubChem CID:	85083119
Reduced:	IN5O6C19H20 (1)
Stoich.:	AB5C6D19E20 (1)
Weight, g/mol:	540.03948
ΔH_f, kcal/mol:	-142.97
Dipole, Da:	4.96
IP(EA), eV:	-9.29(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(10-bromo-3H-indeno[6,5-b][1]benzothiol-4-yl)phenoxy]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

COC(=O)C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NCC4=CC(=CC=C4)I

DOS

IR

Vibrations