Geometry & MOs

Info

ID:

98592

PubChem CID:

50045187

Reduced:

ClF2O5N6C39H39 (1)

Stoich.:

AB2C5D6E39F39 (1)

Weight, g/mol:

722.279503

ΔHf, kcal/mol:

-239.79

Dipole, Da:

13.51

IP(EA), eV:

 -8.79(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-3-oxopropyl]-1-[1-[5-[(2,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)NCCC(=O)NC4=C(C=CC(=C4)Cl)C(=O)NC5=CC=CC=C5

DOS

IR

Vibrations