Geometry & MOs

Info

ID:

447811

PubChem CID:

135285937

Reduced:

BrFN2O4H14C18 (1)

Stoich.:

ABC2D4E14F18 (1)

Weight, g/mol:

466.16166

ΔHf, kcal/mol:

-49.36

Dipole, Da:

8.3

IP(EA), eV:

 -9.33(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[(3S,4R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-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

COC1=CC=CC=C1[C@H]2[C@H]3C[C@H]3C(=O)N2C4=CC(=C(C=C4[N+](=O)[O-])F)Br

DOS

IR

Vibrations