Geometry & MOs

Info

ID:	185673
PubChem CID:	77329337
Reduced:	ClN2O4H12C14 (1)
Stoich.:	AB2C4D12E14 (1)
Weight, g/mol:	606.243812
ΔH_f, kcal/mol:	-114.51
Dipole, Da:	7.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.122029
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2-aminopropanoylamino)propanoyl]-N-[1-[3-(2,5-dioxopyrrolidin-1-yl)-2-nitrophenyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1CC2=CC(=CC3=NC(=O)C(=O)[N+](=C23)C1)Cl

DOS

IR

Vibrations