Geometry & MOs

Info

ID:

297270

PubChem CID:

117614318

Reduced:

ON8C26H26 (1)

Stoich.:

AB8C26D26 (1)

Weight, g/mol:

531.284555

ΔHf, kcal/mol:

130.76

Dipole, Da:

6.89

IP(EA), eV:

 -8.95(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=C3C(=CC=NC3=O)N(N2)[C@H]4CCCC[C@@H]4C#N)C5=CN(N=C5)CCC#N

DOS

IR

Vibrations