Geometry & MOs

Info

ID:

176286

PubChem CID:

76026251

Reduced:

N2S2O9C40H68 (1)

Stoich.:

A2B2C9D40E68 (1)

Weight, g/mol:

578.265296

ΔHf, kcal/mol:

-495.7

Dipole, Da:

6.31

IP(EA), eV:

 -8.51(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-fluoro-4-[3-[(4-methylphenyl)methylamino]-3-oxo-2-(tetrazolidin-5-yl)propyl]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C(CSC(C)(C)C(C(=O)O)N)C(=O)NCCS(=O)(=O)O)C

DOS

IR

Vibrations