Geometry & MOs

Info

ID:	442675
PubChem CID:	135255736
Reduced:	ClON6C25H29 (1)
Stoich.:	ABC6D25E29 (1)
Weight, g/mol:	506.256087
ΔH_f, kcal/mol:	37.81
Dipole, Da:	5.94
IP(EA), eV:	-8.6(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-2-en-1-one

Drug info:

PubChemData

Smile

C=CC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations