Geometry & MOs

Info

ID:	221613
PubChem CID:	85285715
Reduced:	ClO3N4C31H47 (1)
Stoich.:	AB3C4D31E47 (1)
Weight, g/mol:	559.193096
ΔH_f, kcal/mol:	-82.81
Dipole, Da:	61.03
IP(EA), eV:	-5.62(-2.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[2-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]heptanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCNC(=O)C(CC1=CC=C(C=C1)OCC2=CC=NC=C2)NC(=O)C3CCC(CC3)C[NH3+].[Cl-]

DOS

IR

Vibrations