Geometry & MOs

Info

ID:	223615
PubChem CID:	85335311
Reduced:	SF2N5O5C18H21 (1)
Stoich.:	AB2C5D5E18F21 (1)
Weight, g/mol:	457.1849
ΔH_f, kcal/mol:	-191.71
Dipole, Da:	4.44
IP(EA), eV:	-9.33(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[5-(2,4-diamino-6-hydroxyphenyl)-1-oxopentan-2-yl]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1OC2=C(C=C(C=C2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)NO)F)F

DOS

IR

Vibrations