Geometry & MOs

Info

ID:	442672
PubChem CID:	135255729
Reduced:	ClON7C29H38 (1)
Stoich.:	ABC7D29E38 (1)
Weight, g/mol:	478.224787
ΔH_f, kcal/mol:	24.14
Dipole, Da:	6.2
IP(EA), eV:	-8.59(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations