Geometry & MOs

Info

ID:

309787

PubChem CID:

126558859

Reduced:

O2N3C42H59 (1)

Stoich.:

A2B3C42D59 (1)

Weight, g/mol:

368.268845

ΔHf, kcal/mol:

-89.98

Dipole, Da:

3.47

IP(EA), eV:

 -8.76(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[4-[5-(cyclobutylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NC6(CC6)C7=NC=C(N7)C8=CC=CC=C8

DOS

IR

Vibrations