Geometry & MOs

Info

ID:

92872

PubChem CID:

49990244

Reduced:

BrO5N6C35H47 (1)

Stoich.:

AB5C6D35E47 (1)

Weight, g/mol:

694.360946

ΔHf, kcal/mol:

-233.82

Dipole, Da:

5.45

IP(EA), eV:

 -8.88(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[2-chloro-5-(propanoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-(cyclohexylcarbamoyl)-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2CCCCC2)NC(=O)C(C)N3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=CC(=C(C=C4)Br)C(=O)N

DOS

IR

Vibrations