Geometry & MOs

Info

ID:

97036

PubChem CID:

50027063

Reduced:

F2N6O6C37H42 (1)

Stoich.:

A2B6C6D37E42 (1)

Weight, g/mol:

748.351525

ΔHf, kcal/mol:

-289.95

Dipole, Da:

11.65

IP(EA), eV:

 -8.8(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[4-chloro-3-(2-methylpropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(5-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC=C2F)F)NC(=O)C(C)N3CCC(CC3)C(=O)NC(C)C(=O)NC4=CC=C(C=C4)C(=O)N5CCOCC5

DOS

IR

Vibrations