Geometry & MOs

Info

ID:

325554

PubChem CID:

126683937

Reduced:

SO5N7C25H31 (1)

Stoich.:

AB5C7D25E31 (1)

Weight, g/mol:

497.255066

ΔHf, kcal/mol:

-33.52

Dipole, Da:

7.07

IP(EA), eV:

 -8.88(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3-fluoroazetidin-1-yl)-[6-[4-[3-(methylideneamino)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidin-4-yl]methanone

Drug info:

PubChemData

Smile

CCOC1=NC(=CC(=N1)N2CCC(CC2)C3=C4C(=CC=NC4=NN3)OCS(=O)(=O)C)C(=O)NC56CC(C5)C6

DOS

IR

Vibrations