Geometry & MOs

Info

ID:

186160

PubChem CID:

77397092

Reduced:

O5N8C50H50 (1)

Stoich.:

A5B8C50D50 (1)

Weight, g/mol:

408.183127

ΔHf, kcal/mol:

-28.97

Dipole, Da:

7.13

IP(EA), eV:

 -8.5(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-(2-ethoxyethylamino)-6-methyl-5-thiophen-3-ylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C(C2=CC=CC=C2)NC(=O)C3CC3)C4=NC=C(N4)C5=CC=C(C=C5)OC6=CC=C(C=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C9=CC=CC=C9)NC(=O)C1CC1

DOS

IR

Vibrations