Geometry & MOs

Info

ID:	442686
PubChem CID:	135255750
Reduced:	ClON6C24H29 (1)
Stoich.:	ABC6D24E29 (1)
Weight, g/mol:	464.209137
ΔH_f, kcal/mol:	3.74
Dipole, Da:	4.14
IP(EA), eV:	-8.66(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-1-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1C[C@H](CC(C1)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)NC(=O)C5CCNCC5

DOS

IR

Vibrations