Geometry & MOs

Info

ID:	190716
PubChem CID:	78046861
Reduced:	N9O10C20H27 (1)
Stoich.:	A9B10C20D27 (1)
Weight, g/mol:	530.25004
ΔH_f, kcal/mol:	-262.03
Dipole, Da:	9.91
IP(EA), eV:	-10.4(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[[1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CN(C(=N1)[N+](=O)[O-])CC2=CN(N=N2)CC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations