Geometry & MOs

Info

ID:

449070

PubChem CID:

135295748

Reduced:

O9C11H17 (2)

Stoich.:

A9B11C17 (2)

Weight, g/mol:

506.204194

ΔHf, kcal/mol:

-805.36

Dipole, Da:

3.6

IP(EA), eV:

 -10.49(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(COCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O)OCC(CCOC(CC(=O)O)(CC(=O)O)C(=O)O)O

DOS

IR

Vibrations