Geometry & MOs

Info

ID:

432069

PubChem CID:

135172201

Reduced:

NO3C14H16 (2)

Stoich.:

AB3C14D16 (2)

Weight, g/mol:

462.265571

ΔHf, kcal/mol:

-158.32

Dipole, Da:

3.22

IP(EA), eV:

 -8.48(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(4-aminopiperidin-1-yl)-5-[(2E,4Z)-5-(dimethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC(C)(CC1=CC=C(C=C1)OC)N(C[C@@H](C2=C3C(=CC(=C2)OCC4=CC=CC=C4)NC(=O)CO3)O)O

DOS

IR

Vibrations