Geometry & MOs

Info

ID:	129154
PubChem CID:	51071759
Reduced:	ClN3O4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	454.185235
ΔH_f, kcal/mol:	-137.16
Dipole, Da:	3.48
IP(EA), eV:	-9.24(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-[(4-methoxybenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)NCCCNC(=O)[C@@H]2CCCN2C(=O)C3=CC=CC=C3Cl

DOS

IR

Vibrations