Geometry & MOs

Info

ID:

181554

PubChem CID:

76760610

Reduced:

ON2C9H12 (3)

Stoich.:

AB2C9D12 (3)

Weight, g/mol:

561.32498

ΔHf, kcal/mol:

-72.46

Dipole, Da:

7.39

IP(EA), eV:

 -8.96(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylpyridin-3-yl)methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CNC2=NC=C(C(=N2)NCC34CC5CC(C3)C(C(C5)C4)NCC(CO)O)C#N

DOS

IR

Vibrations