Geometry & MOs

Info

ID:

447807

PubChem CID:

135285882

Reduced:

O4N5C36H41 (1)

Stoich.:

A4B5C36D41 (1)

Weight, g/mol:

510.186732

ΔHf, kcal/mol:

-118.39

Dipole, Da:

4.19

IP(EA), eV:

 -8.59(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[(3S,4R,6S)-11-fluoro-3-[2-(2-fluorophenoxy)phenyl]-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C)N2CCC3=C(C2)C=CC(=C3)C4=C(C(=C(N=C4N)C)C(C(=O)O)OC(C)(C)C)C5=CC6=C(C=C5)OCCC6

DOS

IR

Vibrations