Geometry & MOs

Info

ID:

442677

PubChem CID:

135255739

Reduced:

ClON7C26H32 (1)

Stoich.:

ABC7D26E32 (1)

Weight, g/mol:

559.257484

ΔHf, kcal/mol:

48.74

Dipole, Da:

8.22

IP(EA), eV:

 -8.47(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC(=O)N1CCC(CC1)CN[C@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=NNC5=CC=CC=C54)Cl

DOS

IR

Vibrations