Geometry & MOs

Info

ID:

80321

PubChem CID:

49834038

Reduced:

Cl2F3O5N7H30C38 (1)

Stoich.:

A2B3C5D7E30F38 (1)

Weight, g/mol:

530.246396

ΔHf, kcal/mol:

-197.08

Dipole, Da:

5.77

IP(EA), eV:

 -9.26(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-isoquinolin-5-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NC=C(C=C5)C6=CNC(=O)C=C6)C7=CC(=CC(=C7)Cl)Cl)CC8=CC=C(C=C8)OC(F)(F)F

DOS

IR

Vibrations