Geometry & MOs

Info

ID:

186577

PubChem CID:

77447167

Reduced:

SO3N6C27H36 (1)

Stoich.:

AB3C6D27E36 (1)

Weight, g/mol:

547.270716

ΔHf, kcal/mol:

-60.88

Dipole, Da:

3.27

IP(EA), eV:

 -9.0(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)NC(C)C2CC2)NC3CC(C(C3O)O)C(C)(C)O)C4=NC5=C(S4)C=CN=C5C6CC6

DOS

IR

Vibrations