Geometry & MOs

Info

ID:

223800

PubChem CID:

85335590

Reduced:

F2O4N7C28H35 (1)

Stoich.:

A2B4C7D28E35 (1)

Weight, g/mol:

567.289552

ΔHf, kcal/mol:

-166.07

Dipole, Da:

9.0

IP(EA), eV:

 -8.72(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dihydroisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC=N2)NC3CC(NN3)CC(=O)NC4=C(C(=CC=C4)F)F)OCCCN5CCCC5CO

DOS

IR

Vibrations