Geometry & MOs

Info

ID:	442683
PubChem CID:	135255746
Reduced:	ClON8C29H39 (1)
Stoich.:	ABC8D29E39 (1)
Weight, g/mol:	472.29506
ΔH_f, kcal/mol:	40.62
Dipole, Da:	4.11
IP(EA), eV:	-8.47(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)N1CCN(CC1)CCN2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations