Geometry & MOs

Info

ID:

114525

PubChem CID:

50486797

Reduced:

F2O5N6C41H42 (1)

Stoich.:

A2B5C6D41E42 (1)

Weight, g/mol:

754.304574

ΔHf, kcal/mol:

-239.02

Dipole, Da:

7.48

IP(EA), eV:

 -8.86(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-[(2-chlorobenzoyl)amino]-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-1-[2-[3-[(4-fluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C3CCCN3C(=O)C4CCN(CC4)CC(=O)NC5=CC=CC(=C5C)C(=O)NC6=CC=C(C=C6)F)F

DOS

IR

Vibrations