Geometry & MOs

Info

ID:	310523
PubChem CID:	126581526
Reduced:	FON6C18H21 (1)
Stoich.:	ABC6D18E21 (1)
Weight, g/mol:	469.199301
ΔH_f, kcal/mol:	-14.7
Dipole, Da:	7.63
IP(EA), eV:	-9.26(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3E,5E)-5-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]hepta-1,3,5-trien-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1(CCN(C1)CCC#N)/C(=C/N)/C2=NC3=C(C=C(C=C3N2)F)C(=O)N

DOS

IR

Vibrations