Geometry & MOs

Info

ID:

448912

PubChem CID:

135294457

Reduced:

S2F6N11C39H45 (1)

Stoich.:

A2B6C11D39E45 (1)

Weight, g/mol:

587.346939

ΔHf, kcal/mol:

-201.29

Dipole, Da:

13.61

IP(EA), eV:

 -8.6(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(7,8-dihydro-1H-isothiochromen-4-yl)-3-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C2(C1)CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(N=CC=C4)C(F)(F)F)N[C@H]5CCC6(C5)CCN(CC6)C7=CN=C(C(=N7)N)SC8=C(N=CC=C8)C(F)(F)F

DOS

IR

Vibrations