Geometry & MOs

Info

ID:	437479
PubChem CID:	135226404
Reduced:	SN4C6H6 (1)
Stoich.:	AB4C6D6 (1)
Weight, g/mol:	628.29218
ΔH_f, kcal/mol:	85.85
Dipole, Da:	5.58
IP(EA), eV:	-9.75(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R,5S)-5-(2-fluoropyridin-4-yl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-5-[2-[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-phenylpyrazol-3-yl]urea

Drug info:

PubChemData

Smile

CC1=NC2C(S1)NN=C2C#N

DOS

IR

Vibrations