Geometry & MOs

Info

ID:	318762
PubChem CID:	126653072
Reduced:	ClSN2O4H13C17 (1)
Stoich.:	ABC2D4E13F17 (1)
Weight, g/mol:	424.14593
ΔH_f, kcal/mol:	-46.74
Dipole, Da:	4.35
IP(EA), eV:	-8.97(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-fluoro-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrazol-1-yl]pyrimidin-4-yl]-1,3-oxazinane

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2C3=CC(=C(O3)C#N)OC)Cl

DOS

IR

Vibrations