Geometry & MOs

Info

ID:

97057

PubChem CID:

50027347

Reduced:

BrO5N6C34H39 (1)

Stoich.:

AB5C6D34E39 (1)

Weight, g/mol:

738.334125

ΔHf, kcal/mol:

-171.77

Dipole, Da:

9.15

IP(EA), eV:

 -8.63(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[4-fluoro-3-[[2-(4-fluorophenyl)acetyl]amino]anilino]-3-methyl-1-oxobutan-2-yl]-1-[2-[2-methyl-5-(phenylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations