Geometry & MOs

Info

ID:	139440
PubChem CID:	52531192
Reduced:	NSCl2O5H10C14 (1)
Stoich.:	ABC2D5E10F14 (1)
Weight, g/mol:	429.206385
ΔH_f, kcal/mol:	-154.07
Dipole, Da:	6.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927200
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)Cl)O)C(=O)[O-]

DOS

IR

Vibrations