Geometry & MOs

Info

ID:	132992
PubChem CID:	51459412
Reduced:	NCl2O4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	430.061288
ΔH_f, kcal/mol:	-83.83
Dipole, Da:	3.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767316
Charge, e:	-1

Chem-info

IUPAC name:

(4-chlorophenyl)-[(2R)-2-(2-chlorophenyl)-4,5-dioxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN2[C@@H](C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C2=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations