Geometry & MOs

Info

ID:

442713

PubChem CID:

135255922

Reduced:

OH29C48 (2)

Stoich.:

AB29C48 (2)

Weight, g/mol:

538.244087

ΔHf, kcal/mol:

339.83

Dipole, Da:

1.59

IP(EA), eV:

 -8.23(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1R)-1-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=CC=C2C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=C(C=C6)C7=CC8=C(C=C7)OC9=C8C1=CC=CC=C1C(=C9)C1=CC=CC(=C1)C1=CC(=CC=C1)C1=C2C=CC=CC2=C(C2=CC=CC=C21)C1=CC=C(C=C1)C1=CC2=C(C=C1)OC1=C2C2=CC=CC=C2C=C1

DOS

IR

Vibrations