Geometry & MOs

Info

ID:

190926

PubChem CID:

78076924

Reduced:

SN5O6C33H37 (1)

Stoich.:

AB5C6D33E37 (1)

Weight, g/mol:

671.277755

ΔHf, kcal/mol:

-175.17

Dipole, Da:

8.56

IP(EA), eV:

 -9.11(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[6-[4-(3-methyladamantane-1-carbonyl)piperazin-1-yl]-2,4-dioxo-1,3-diazinan-1-yl]methyl]phenyl] isoquinoline-5-sulfonate

Drug info:

PubChemData

Smile

C1CC2CC1CC2CC(=O)N3CCN(CC3)C4CC(=O)NC(=O)N4CC5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC7=C6C=CN=C7

DOS

IR

Vibrations