Geometry & MOs

Info

ID:

160784

PubChem CID:

57389763

Reduced:

SN3O5C27H31 (1)

Stoich.:

AB3C5D27E31 (1)

Weight, g/mol:

642.179578

ΔHf, kcal/mol:

-162.54

Dipole, Da:

6.41

IP(EA), eV:

 -9.01(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid

Drug info:

PubChemData

Smile

CC(C)CC(C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)NC3=NC=C(C=C3)C(=O)NCCC(=O)O

DOS

IR

Vibrations