Geometry & MOs

Info

ID:	243931
PubChem CID:	99302879
Reduced:	ClO3N4C22H29 (1)
Stoich.:	AB3C4D22E29 (1)
Weight, g/mol:	424.217364
ΔH_f, kcal/mol:	-78.89
Dipole, Da:	6.9
IP(EA), eV:	-8.4(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[4-(2,4-difluorophenyl)-4-oxobutanoyl]-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]amino]propanoate

Drug info:

PubChemData

Smile

CCN1CCC[C@H]1CN(CCC(=O)OCC)C(=O)C2=NN(C=C2)C3=CC=CC=C3Cl

DOS

IR

Vibrations