Geometry & MOs

Info

ID:

446181

PubChem CID:

135272994

Reduced:

O3N9C29H29 (1)

Stoich.:

A3B9C29D29 (1)

Weight, g/mol:

496.233522

ΔHf, kcal/mol:

55.4

Dipole, Da:

9.66

IP(EA), eV:

 -8.93(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[(2R)-2-methoxycyclopentyl]amino]-6-[1-[[6-(methoxymethyl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

COC(=O)[C@H]1CCCN1C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)NC6CCOC6

DOS

IR

Vibrations