Geometry & MOs

Info

ID:

111411

PubChem CID:

50365852

Reduced:

N6O6C37H50 (1)

Stoich.:

A6B6C37D50 (1)

Weight, g/mol:

698.359197

ΔHf, kcal/mol:

-253.74

Dipole, Da:

9.33

IP(EA), eV:

 -8.7(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[3-(cyclohexylcarbamoyl)-2-methylanilino]-1-oxopropan-2-yl]-N-[2-[3-[(4-fluorobenzoyl)amino]-4-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)CN2CCC(CC2)C(=O)N3CCCC3C(=O)NC4=C(C=CC(=C4)C(=O)NC(C)C)OC)C(=O)NC5CCCC5

DOS

IR

Vibrations