Geometry & MOs

Info

ID:	185656
PubChem CID:	77327202
Reduced:	N4O4H13C19 (1)
Stoich.:	A4B4C13D19 (1)
Weight, g/mol:	540.240641
ΔH_f, kcal/mol:	53.64
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.241624
Charge, e:	0

Chem-info

IUPAC name:

4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-2-(5-oxopyrrolidin-2-yl)-1-pyrrolidin-2-ylethyl]amino]acetyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N[N+]2=C3C(=NC(=O)C2=O)C=CC4=C3C=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations