Geometry & MOs

Info

ID:	442681
PubChem CID:	135255743
Reduced:	ClON6C26H31 (1)
Stoich.:	ABC6D26E31 (1)
Weight, g/mol:	502.199635
ΔH_f, kcal/mol:	24.98
Dipole, Da:	4.82
IP(EA), eV:	-8.51(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations