Geometry & MOs

Info

ID:	442680
PubChem CID:	135255742
Reduced:	ClN6C26H33 (1)
Stoich.:	AB6C26D33 (1)
Weight, g/mol:	478.224787
ΔH_f, kcal/mol:	68.25
Dipole, Da:	2.98
IP(EA), eV:	-8.49(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCN[C@H]1CCCN(C1)[C@@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations