Geometry & MOs

Info

ID:	447267
PubChem CID:	135281615
Reduced:	BrNCl2O5H24C28 (1)
Stoich.:	ABC2D5E24F28 (1)
Weight, g/mol:	419.129964
ΔH_f, kcal/mol:	-135.6
Dipole, Da:	5.37
IP(EA), eV:	-9.8(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]benzoic acid

Drug info:

PubChemData

Smile

C1CC1(CO)COC2(C3=C(C=C(C=C3)Br)C(=O)N2C(CC(=O)O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations