Geometry & MOs

Info

ID:

105455

PubChem CID:

50110930

Reduced:

ClFO5N6C40H42 (1)

Stoich.:

ABC5D6E40F42 (1)

Weight, g/mol:

692.288924

ΔHf, kcal/mol:

-205.48

Dipole, Da:

8.53

IP(EA), eV:

 -8.94(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-chloro-3-(2-methylpropanoylamino)anilino]-3-oxopropyl]-1-[2-[5-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)NC(=O)CCNC(=O)C3CCN(CC3)CC(=O)NC4=C(C=CC(=C4)C(=O)NC5=CC(=C(C=C5)C)F)C)Cl

DOS

IR

Vibrations