Geometry & MOs

Info

ID:

44921

PubChem CID:

10506537

Reduced:

SO2N4C24H29 (1)

Stoich.:

AB2C4D24E29 (1)

Weight, g/mol:

537.258734

ΔHf, kcal/mol:

-17.93

Dipole, Da:

4.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.162018

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate

Drug info:

PubChemData

Smile

CCCC1=CC(=CC(=[N+]1C2=CC=C(C=C2)S(=O)(=O)N=C(N)N)CCC)C3=CC=CC=C3

DOS

IR

Vibrations