Geometry & MOs

Info

ID:

117432

PubChem CID:

50602663

Reduced:

ClN6O6C38H45 (1)

Stoich.:

AB6C6D38E45 (1)

Weight, g/mol:

684.320224

ΔHf, kcal/mol:

-217.89

Dipole, Da:

7.77

IP(EA), eV:

 -8.97(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[2-chloro-5-(dimethylcarbamoyl)anilino]-2-oxoethyl]-N-[1-[3-(cyclohexanecarbonylamino)-4-fluoroanilino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)C(C(C)C)NC(=O)C2CCN(CC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(=O)N4CCOCC4)C(=O)NC5=CC=CC=C5

DOS

IR

Vibrations