Geometry & MOs

Info

ID:

186634

PubChem CID:

77457974

Reduced:

SF3O4N8C35H39 (1)

Stoich.:

AB3C4D8E35F39 (1)

Weight, g/mol:

754.250887

ΔHf, kcal/mol:

-204.52

Dipole, Da:

3.62

IP(EA), eV:

 -8.78(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N=C(NN=CC2=CC=C(C=C2)C3=NN(C=N3)C4=CC=C(C=C4)OC(F)(F)F)SCC(=O)NCCCNC(=O)OC(C)(C)C

DOS

IR

Vibrations