Geometry & MOs

Info

ID:

188637

PubChem CID:

77746379

Reduced:

F3O4N7C34H38 (1)

Stoich.:

A3B4C7D34E38 (1)

Weight, g/mol:

621.369741

ΔHf, kcal/mol:

-152.16

Dipole, Da:

12.74

IP(EA), eV:

 -9.17(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-N-[5-amino-4-[[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)N2C(=NN=N2)C(F)(F)F)OC)CN3CC4CN(CCN4C(C3)C(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)CCO

DOS

IR

Vibrations