Geometry & MOs

Info

ID:

233394

PubChem CID:

89854995

Reduced:

FOSN9C24H32 (1)

Stoich.:

ABCD9E24F32 (1)

Weight, g/mol:

513.243456

ΔHf, kcal/mol:

26.5

Dipole, Da:

4.33

IP(EA), eV:

 -8.38(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[5-[[4-[[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]tetrazol-5-yl]sulfanylethanol

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)N[C@@H]3C[C@@H]4CCCN4C(C3)(C)C)F)N5C(=NN=N5)SCCO

DOS

IR

Vibrations