Geometry & MOs

Info

ID:	190418
PubChem CID:	78001899
Reduced:	BrFO10C20H22 (1)
Stoich.:	ABC10D20E22 (1)
Weight, g/mol:	471.119713
ΔH_f, kcal/mol:	-469.03
Dipole, Da:	6.75
IP(EA), eV:	-9.85(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)Br)F)CC(=O)O)OC(=O)C)OC(=O)C

DOS

IR

Vibrations