Geometry & MOs

Info

ID:

309526

PubChem CID:

126547005

Reduced:

SN4O5C16H19 (2)

Stoich.:

AB4C5D16E19 (2)

Weight, g/mol:

340.094472

ΔHf, kcal/mol:

-229.69

Dipole, Da:

15.07

IP(EA), eV:

 -8.05(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one

Drug info:

PubChemData

Smile

CCCCN(CC1=C(N2C(C(C2=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O)CC4=C(C5=CC(=O)C(=O)C=C5N(N4)CC)O

DOS

IR

Vibrations