Geometry & MOs

Info

ID:	187687
PubChem CID:	77610775
Reduced:	F3O3N5C24H24 (1)
Stoich.:	A3B3C5D24E24 (1)
Weight, g/mol:	476.06569
ΔH_f, kcal/mol:	-178.8
Dipole, Da:	5.38
IP(EA), eV:	-8.67(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(3-bromophenyl)-3-(2-methoxycarbonylphenyl)propyl]sulfanyl-3-cyclopropylpropanoic acid

Drug info:

PubChemData

Smile

CCC(COC1=CN=CC(=C1)C2=NC(=C3C=NC4=CC(=C(C=C4C3=C2)OC)OCC(F)(F)F)N)N

DOS

IR

Vibrations