Geometry & MOs

Info

ID:

100060

PubChem CID:

50057954

Reduced:

ClF2O5N6C42H43 (1)

Stoich.:

AB2C5D6E42F43 (1)

Weight, g/mol:

784.295152

ΔHf, kcal/mol:

-241.3

Dipole, Da:

6.81

IP(EA), eV:

 -8.42(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-chloro-4-[(3-methylbenzoyl)amino]phenyl]-1-[1-[1-[5-[(2,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]pyrrolidine-2-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)N4CCCC4C(=O)NC5=CC(=C(C=C5)NC(=O)C6=CC=CC=C6C)Cl

DOS

IR

Vibrations