Geometry & MOs

Info

ID:	124460
PubChem CID:	50884687
Reduced:	BrN2O5H13C14 (1)
Stoich.:	AB2C5D13E14 (1)
Weight, g/mol:	636.213948
ΔH_f, kcal/mol:	-162.28
Dipole, Da:	5.09
IP(EA), eV:	-8.85(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 5-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1Br)C=C2C(=O)NC(=O)NC2=O)OC

DOS

IR

Vibrations