Geometry & MOs

Info

ID:

167369

PubChem CID:

74816813

Reduced:

N11O17C51H75 (1)

Stoich.:

A11B17C51D75 (1)

Weight, g/mol:

482.16333

ΔHf, kcal/mol:

-765.78

Dipole, Da:

3.99

IP(EA), eV:

 -8.9(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)N

DOS

IR

Vibrations