Geometry & MOs

Info

ID:

178628

PubChem CID:

76358370

Reduced:

O3N7C22H22 (1)

Stoich.:

A3B7C22D22 (1)

Weight, g/mol:

474.183795

ΔHf, kcal/mol:

25.22

Dipole, Da:

5.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768128

Charge, e:

 0

Chem-info

IUPAC name:

N-(5-tert-butyl-2-pyrimidin-2-ylpyrazol-3-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=NN(C(=C1)NC(=O)CC[N+]2=NC(=O)C3=CC=CC=C3C2=O)C4=NC=CC=N4

DOS

IR

Vibrations