Geometry & MOs

Info

ID:

186632

PubChem CID:

77457264

Reduced:

FO3N6C28H35 (1)

Stoich.:

AB3C6D28E35 (1)

Weight, g/mol:

512.197217

ΔHf, kcal/mol:

-113.46

Dipole, Da:

5.03

IP(EA), eV:

 -8.36(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CN(N=C3)CCN(C)C(=O)OC(C)(C)C)NC4=C(C=CC=N4)F

DOS

IR

Vibrations