Geometry & MOs

Info

ID:

377180

PubChem CID:

134223218

Reduced:

FSO2N9C22H30 (1)

Stoich.:

ABC2D9E22F30 (1)

Weight, g/mol:

487.227806

ΔHf, kcal/mol:

-1.53

Dipole, Da:

9.48

IP(EA), eV:

 -8.76(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[3-(5-methylsulfinyl-2,3-dihydrotetrazol-1-yl)phenyl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1(C[C@@H](C[C@H]2N1CCC2)NC3=NC(=NC=C3F)NC4=CC(=CC=C4)N5C(=NNN5)S(=O)(=O)C)C

DOS

IR

Vibrations