Geometry & MOs

Info

ID:

99127

PubChem CID:

50048549

Reduced:

BrFO4N5C36H43 (1)

Stoich.:

ABC4D5E36F43 (1)

Weight, g/mol:

645.332648

ΔHf, kcal/mol:

-204.52

Dipole, Da:

3.49

IP(EA), eV:

 -8.72(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[5-[(4-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]-N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)C)NC(=O)CN3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=C(C=C(C(=C4)C)C)Br

DOS

IR

Vibrations