Geometry & MOs

Info

ID:

327490

PubChem CID:

126690094

Reduced:

ClFOS2N7C27H31 (1)

Stoich.:

ABCD2E7F27G31 (1)

Weight, g/mol:

521.237308

ΔHf, kcal/mol:

42.03

Dipole, Da:

3.29

IP(EA), eV:

 -8.64(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-ethyl-6-[3-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-[(1E,5E,7Z)-6-(fluoromethyl)cycloocta-1,5,7-trien-1-yl]-1,3-thiazole-5-carbonitrile

Drug info:

PubChemData

Smile

CCC1=C(N2C(=N1)C=CC(=N2)N3CC4CN(CC4C3)S(=O)CCCCl)N(C)C5=NC(=CS5)C6=CC=C(C=C6)F

DOS

IR

Vibrations