Geometry & MOs

Info

ID:

325856

PubChem CID:

126685317

Reduced:

ON4F5C33H33 (1)

Stoich.:

AB4C5D33E33 (1)

Weight, g/mol:

790.294268

ΔHf, kcal/mol:

-127.78

Dipole, Da:

5.52

IP(EA), eV:

 -8.96(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)pyridin-3-yl]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

C1CC2C#CCN(C1)C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)F)N

DOS

IR

Vibrations