Geometry & MOs

Info

ID:

132867

PubChem CID:

51435289

Reduced:

ClFNO3C18H22 (1)

Stoich.:

ABCD3E18F22 (1)

Weight, g/mol:

305.102508

ΔHf, kcal/mol:

-121.95

Dipole, Da:

6.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.012283

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1R)-1-(3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1,3,7,9,11-pentaen-4-yl)ethoxy]benzonitrile

Drug info:

PubChemData

Smile

C[C@H](C[NH2+]CC1=CC(=C(C=C1)OCC2=C(C=C(C=C2)F)Cl)OC)O

DOS

IR

Vibrations