Geometry & MOs

Info

ID:	442673
PubChem CID:	135255731
Reduced:	ClON6C26H31 (1)
Stoich.:	ABC6D26E31 (1)
Weight, g/mol:	450.193487
ΔH_f, kcal/mol:	28.28
Dipole, Da:	5.03
IP(EA), eV:	-8.59(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC(=O)NC1CCN(CC1)[C@@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations