Geometry & MOs

Info

ID:	297911
PubChem CID:	117636451
Reduced:	N7O17C39H59 (1)
Stoich.:	A7B17C39D59 (1)
Weight, g/mol:	449.241352
ΔH_f, kcal/mol:	-775.21
Dipole, Da:	6.18
IP(EA), eV:	-9.49(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[11-[[(1S)-1-carboxy-4-oxopentyl]amino]-11-oxoundecoxy]benzoic acid

Drug info:

PubChemData

Smile

CC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCOC1=CC=C(C=C1)C(=O)O

DOS

IR

Vibrations