Geometry & MOs

Info

ID:

427531

PubChem CID:

135159625

Reduced:

S2O3N4C15H18 (1)

Stoich.:

A2B3C4D15E18 (1)

Weight, g/mol:

544.161426

ΔHf, kcal/mol:

-48.79

Dipole, Da:

3.53

IP(EA), eV:

 -8.74(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,6S)-6-(benzenesulfonamido)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C2C[C@@H](CN2C(=NC1)C3=NC=CS3)N4CCCS4=O

DOS

IR

Vibrations