Geometry & MOs

Info

ID:

442682

PubChem CID:

135255744

Reduced:

ClON8C26H27 (1)

Stoich.:

ABC8D26E27 (1)

Weight, g/mol:

550.293536

ΔHf, kcal/mol:

83.38

Dipole, Da:

2.48

IP(EA), eV:

 -8.32(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[4-[2-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

Drug info:

PubChemData

Smile

C=CC(=O)NC1=CN=C(N=C1)CN[C@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations