Geometry & MOs

Info

ID:	31809
PubChem CID:	3719482
Reduced:	SN5O5C24H31 (1)
Stoich.:	AB5C5D24E31 (1)
Weight, g/mol:	475.00151
ΔH_f, kcal/mol:	-130.44
Dipole, Da:	2.12
IP(EA), eV:	-8.66(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)COC2=C(C=C(C=C2)C=NNC(=O)CSC3=NC(=CC(=N3)C)C)OC

DOS

IR

Vibrations