Geometry & MOs

Info

ID:

434692

PubChem CID:

135175488

Reduced:

ClSF2N3O5C35H40 (1)

Stoich.:

ABC2D3E5F35G40 (1)

Weight, g/mol:

755.341578

ΔHf, kcal/mol:

-253.81

Dipole, Da:

6.66

IP(EA), eV:

 -9.09(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3aS,6aR)-2-[2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoro-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3-methoxyphenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(C(C(=O)N2C[C@H]3CNC[C@H]3C2)NS(=O)(=O)C4=CC=C(C=C4)OCC5CCCCC5)(F)F)C6=CC=C(C=C6)Cl

DOS

IR

Vibrations