Geometry & MOs

Info

ID:

233641

PubChem CID:

91147156

Reduced:

FO6N9H28C31 (1)

Stoich.:

AB6C9D28E31 (1)

Weight, g/mol:

848.343375

ΔHf, kcal/mol:

-116.4

Dipole, Da:

1.76

IP(EA), eV:

 -8.29(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[[4-[[4-aminobutyl-[(2-boronophenyl)methyl]amino]methyl]phenyl]methyl-[4-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfonylamino]butyl]amino]methyl]phenyl]boronic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1CC[C@@H]2NC(=O)C3=NC4=C(N=C(N4C(=C3)C(=O)NCC5=CC(=C(C=C5)F)CNC6=C(C(=O)C6=O)N)N)N)C(=O)O

DOS

IR

Vibrations