Geometry & MOs

Info

ID:

390914

PubChem CID:

135001558

Reduced:

NSO9C25H39 (1)

Stoich.:

ABC9D25E39 (1)

Weight, g/mol:

593.200728

ΔHf, kcal/mol:

-420.62

Dipole, Da:

7.94

IP(EA), eV:

 -9.76(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methylbenzenesulfonic acid;methyl (2S,3S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC1(N([C@H](CO1)[C@@H]([C@H]2[C@@H](OC(O2)(C)C)COS(=O)(=O)C)OCC3=CC=CC=C3)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations