Geometry & MOs

Info

ID:	442684
PubChem CID:	135255748
Reduced:	ON6C28H36 (1)
Stoich.:	AB6C28D36 (1)
Weight, g/mol:	482.199715
ΔH_f, kcal/mol:	24.81
Dipole, Da:	3.34
IP(EA), eV:	-8.46(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCC1=CN=C(N=C1C2=CNC3=CC=CC=C32)N[C@@H]4CCC[C@@H](C4)NCC5CCN(C5)C(=O)C=C

DOS

IR

Vibrations