Geometry & MOs

Info

ID:

442671

PubChem CID:

135255436

Reduced:

ClON6C30H37 (1)

Stoich.:

ABC6D30E37 (1)

Weight, g/mol:

535.282637

ΔHf, kcal/mol:

23.91

Dipole, Da:

4.97

IP(EA), eV:

 -8.39(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC(=O)N1CCC2(CC1)CC(C2)CN[C@H]3CCC[C@H](C3)NC4=NC=C(C(=N4)C5=CNC6=CC=CC=C65)Cl

DOS

IR

Vibrations