Geometry & MOs

Info

ID:

322506

PubChem CID:

126670297

Reduced:

NSO8C24H33 (1)

Stoich.:

ABC8D24E33 (1)

Weight, g/mol:

528.259737

ΔHf, kcal/mol:

-320.6

Dipole, Da:

8.45

IP(EA), eV:

 -9.92(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-5-carboxamide

Drug info:

PubChemData

Smile

CCCCOC(=O)N1C[C@@H](OC1=O)C[C@@H]2[C@@H]([C@H]([C@@H](O2)CC=C)CS(=O)(=O)C3=CC=CC=C3)OC

DOS

IR

Vibrations