Geometry & MOs

Info

ID:

447132

PubChem CID:

135280555

Reduced:

ClO4N5C39H50 (1)

Stoich.:

AB4C5D39E50 (1)

Weight, g/mol:

556.26857

ΔHf, kcal/mol:

-144.5

Dipole, Da:

9.07

IP(EA), eV:

 -8.8(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methyl-5-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]benzoate

Drug info:

PubChemData

Smile

CCN(C1CCN(CC1)C(=O)C=C)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC(=C(C=C4)CN5CCC(CC5)OC)Cl

DOS

IR

Vibrations