Geometry & MOs

Info

ID:

320771

PubChem CID:

126663313

Reduced:

N4O7C43H54 (1)

Stoich.:

A4B7C43D54 (1)

Weight, g/mol:

549.01379

ΔHf, kcal/mol:

-148.44

Dipole, Da:

2.4

IP(EA), eV:

 -8.06(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(5,6-diiodo-7-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)-N-methylcycloheptan-1-amine

Drug info:

PubChemData

Smile

CC[C@@]12C=CCN3C1C4(CC3)C([C@]([C@@H]2O)(C=O)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C

DOS

IR

Vibrations