Geometry & MOs

Info

ID:

226580

PubChem CID:

87544233

Reduced:

ClSN3O4H10C15 (1)

Stoich.:

ABC3D4E10F15 (1)

Weight, g/mol:

1000.570099

ΔHf, kcal/mol:

-13.34

Dipole, Da:

5.32

IP(EA), eV:

 -9.14(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)C2=NC(=CS2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-])Cl

DOS

IR

Vibrations