Geometry & MOs

Info

ID:

178745

PubChem CID:

76374332

Reduced:

Cl2F2N3O6C38H39 (1)

Stoich.:

A2B2C3D6E38F39 (1)

Weight, g/mol:

347.152829

ΔHf, kcal/mol:

-250.73

Dipole, Da:

8.52

IP(EA), eV:

 -9.02(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(2-methoxyethyl)-N-pyrimidin-4-yl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-dien-4-amine

Drug info:

PubChemData

Smile

CC(C)(C)CC1C(C(C(N1CC2CC2C(=O)OC)C(=O)NC3=C(C=C(C=C3)C(=O)OC)OC)C4=C(C(=CC=C4)Cl)F)(C#N)C5=C(C=C(C=C5)Cl)F

DOS

IR

Vibrations