Geometry & MOs

Info

ID:

44467

PubChem CID:

10503678

Reduced:

SN4C22H25 (1)

Stoich.:

AB4C22D25 (1)

Weight, g/mol:

449.191048

ΔHf, kcal/mol:

109.01

Dipole, Da:

2.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.812558

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-(butoxycarbonylamino)-3-[[2-[(4S,5R)-3-(4-carbamimidoylphenyl)-4-hydroxy-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CN1C[C@H]2[C@H](/[N+](=C(/N)\SC)/N=C2/C(=C/C3=CC=CC=C3)/C1)C4=CC=CC=C4

DOS

IR

Vibrations