Geometry & MOs

Info

ID:

186633

PubChem CID:

77457517

Reduced:

FO3N6H25C28 (1)

Stoich.:

AB3C6D25E28 (1)

Weight, g/mol:

724.276707

ΔHf, kcal/mol:

-30.72

Dipole, Da:

7.33

IP(EA), eV:

 -8.5(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[3-[[2-[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]amino]propyl]carbamate

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=NC=C3C(=C2)C4=C(C(=CN=C4N3)F)C5=CC=C(C=C5)C(=O)NC6C7CCC(C6CO)O7

DOS

IR

Vibrations