Geometry & MOs

Info

ID:	442676
PubChem CID:	135255738
Reduced:	ClON6C28H35 (1)
Stoich.:	ABC6D28E35 (1)
Weight, g/mol:	493.235686
ΔH_f, kcal/mol:	13.9
Dipole, Da:	5.52
IP(EA), eV:	-8.42(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C/C=C/C(=O)N1CCC(CC1)CN[C@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations