Geometry & MOs

Info

ID:

443929

PubChem CID:

135260582

Reduced:

O2N9C27H27 (1)

Stoich.:

A2B9C27D27 (1)

Weight, g/mol:

509.228771

ΔHf, kcal/mol:

91.22

Dipole, Da:

8.21

IP(EA), eV:

 -9.09(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(1S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]ethyl]piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N)N5CCC[C@H](C5)C(=O)O

DOS

IR

Vibrations