Geometry & MOs

Info

ID:

437255

PubChem CID:

135219171

Reduced:

BrF2S3N4O4C31H49 (1)

Stoich.:

AB2C3D4E4F31G49 (1)

Weight, g/mol:

512.238768

ΔHf, kcal/mol:

-175.97

Dipole, Da:

10.56

IP(EA), eV:

 -7.34(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-3-[3-(2,4-difluorophenyl)phenyl]-1,2-dimethyl-1,3-dihydroisoindole-5-carboxamide

Drug info:

PubChemData

Smile

CCCCS(=O)N[C@@](CF)(CS1(=NCCCCN1CC2=C(C=C(C=C2)OC)OC)=O)C3=C(C(=CC(=N3)Br)S(CC)(CC)CC)F

DOS

IR

Vibrations