Geometry & MOs

Info

ID:	193662
PubChem CID:	78421409
Reduced:	ClFON5H14C16 (1)
Stoich.:	ABCD5E14F16 (1)
Weight, g/mol:	469.188272
ΔH_f, kcal/mol:	58.06
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.031428
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-5-sulfanylpentanoic acid

Drug info:

PubChemData

Smile

C1=CC2=NC(=C3C(NON3)N)[N+](=C2C=C1)CC4=C(C=C(C=C4)F)Cl

DOS

IR

Vibrations