Geometry & MOs

Info

ID:

223907

PubChem CID:

85335752

Reduced:

BrClO3N6C34H42 (1)

Stoich.:

ABC3D6E34F42 (1)

Weight, g/mol:

698.24756

ΔHf, kcal/mol:

-80.36

Dipole, Da:

3.73

IP(EA), eV:

 -9.02(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[1-[[8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)COC(=O)N1CCN(CC1C(=O)N2CCCC(C2)CN3C=CN=C3)C4C5=C(CCC6=C4N=CC(=C6)Br)C=C(C=C5)Cl

DOS

IR

Vibrations