Geometry & MOs

Info

ID:

81830

PubChem CID:

49855223

Reduced:

F2S2N10O17C38H54 (1)

Stoich.:

A2B2C10D17E38F54 (1)

Weight, g/mol:

425.178252

ΔHf, kcal/mol:

-655.98

Dipole, Da:

13.31

IP(EA), eV:

 -9.2(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine

Drug info:

PubChemData

Smile

CO/N=C\1/C(CN(C1)C2=C(C=C3C(=N2)N(C=C(C3=O)C(=O)O)C4CC4)F)CN.CO/N=C\1/C(CN(C1)C2=C(C=C3C(=N2)N(C=C(C3=O)C(=O)O)C4CC4)F)CN.CS(=O)(=O)O.CS(=O)(=O)O.O.O.O

DOS

IR

Vibrations