Geometry & MOs

Info

ID:

427549

PubChem CID:

135159763

Reduced:

SO3N4C17H20 (1)

Stoich.:

AB3C4D17E20 (1)

Weight, g/mol:

597.07669

ΔHf, kcal/mol:

-47.34

Dipole, Da:

5.47

IP(EA), eV:

 -8.7(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (3R,5S)-3-(2-bromo-4-fluorophenyl)-5-[(3S)-3-methyl-4-methylsulfonylbutan-2-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1CCCN1C2CC3=C(CN=C(N3C2)C4=NC=CS4)C=O

DOS

IR

Vibrations