Geometry & MOs

Info

ID:

440613

PubChem CID:

135230627

Reduced:

F2O3N8C30H30 (1)

Stoich.:

A2B3C8D30E30 (1)

Weight, g/mol:

670.437053

ΔHf, kcal/mol:

-22.97

Dipole, Da:

8.33

IP(EA), eV:

 -8.82(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-(1-cyclohexylethyl)-5-[[2-fluoro-5-[4-[1-[3-(methylaminomethyl)-5-phenylmethoxypyrazol-1-yl]ethyl]cyclohexyl]phenyl]methoxy]pyrazol-3-yl]-N-methylmethanamine

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CN=C3C(=C2)C=NN3C)C4=CC=CC=C4)NC(=O)N[C@@H]5CN(O[C@H]5C6=CC(=C(C=C6)F)F)CCOC

DOS

IR

Vibrations