Geometry & MOs

Info

ID:

442661

PubChem CID:

135254161

Reduced:

O3N4H36C41 (1)

Stoich.:

A3B4C36D41 (1)

Weight, g/mol:

496.15313

ΔHf, kcal/mol:

43.12

Dipole, Da:

6.18

IP(EA), eV:

 -8.33(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[(2S)-6-[(Z)-2-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoate

Drug info:

PubChemData

Smile

C1CN(C[C@@]12CCN(C2=O)C3=CC4=C(C=C3)N(N=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC8=CC=CC=C8

DOS

IR

Vibrations