Geometry & MOs

Info

ID:

161881

PubChem CID:

57392933

Reduced:

Cl4N8O8C55H84 (1)

Stoich.:

A4B8C8D55E84 (1)

Weight, g/mol:

552.218426

ΔHf, kcal/mol:

-481.75

Dipole, Da:

11.9

IP(EA), eV:

 -9.33(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,4-difluorophenyl)methyl]amino]-2-oxoacetate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCC2=CC=CC=C2Cl)NC(=O)[C@H](CCCCN)NC(=O)OCC3=CC=CC=C3Cl.Cl.Cl

DOS

IR

Vibrations