Geometry & MOs

Info

ID:

319918

PubChem CID:

126657580

Reduced:

SO2N7H29C30 (1)

Stoich.:

AB2C7D29E30 (1)

Weight, g/mol:

513.23516

ΔHf, kcal/mol:

94.14

Dipole, Da:

8.15

IP(EA), eV:

 -8.69(-2.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[(1-ethylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(S1)C2=CC=CC3=N/C(=C\4/C5=C(NN4)N=CC(=C5)C6=CC(=CN=C6)NC(CC(C)(C)C)O)/N=C32

DOS

IR

Vibrations