Geometry & MOs

Info

ID:

319465

PubChem CID:

126656121

Reduced:

N7O10C47H49 (1)

Stoich.:

A7B10C47D49 (1)

Weight, g/mol:

465.149844

ΔHf, kcal/mol:

-296.78

Dipole, Da:

8.49

IP(EA), eV:

 -8.72(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-1-[(methylideneamino)-piperidin-4-ylamino]prop-1-en-2-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N(C)CCOCCN6C=CC7=C6C=CC(=C7)N(/C(=C/8\C=C(C(=CC8=O)O)C(C)C)/N)C(=O)N

DOS

IR

Vibrations