Geometry & MOs

Info

ID:

237138

PubChem CID:

92717614

Reduced:

O3N5C29H31 (1)

Stoich.:

A3B5C29D31 (1)

Weight, g/mol:

481.247775

ΔHf, kcal/mol:

-6.83

Dipole, Da:

2.87

IP(EA), eV:

 -8.23(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C(=O)C[C@@H](C3=C2N(N=C3C)C4=NC(=CC(=N4)C)C)C5=C(C=CC(=C5)OC)OC

DOS

IR

Vibrations