Geometry & MOs

Info

ID:	302753
PubChem CID:	124394512
Reduced:	SN2O3C24H26 (1)
Stoich.:	AB2C3D24E26 (1)
Weight, g/mol:	444.03208
ΔH_f, kcal/mol:	-83.23
Dipole, Da:	4.38
IP(EA), eV:	-8.96(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R)-2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N[C@H](C)C2=CC=CC=C2)S(=O)(=O)NC3=CC(=CC(=C3)C)C

DOS

IR

Vibrations