Geometry & MOs

Info

ID:	420712
PubChem CID:	135114692
Reduced:	SO2F3N5H18C19 (1)
Stoich.:	AB2C3D5E18F19 (1)
Weight, g/mol:	406.171499
ΔH_f, kcal/mol:	-133.57
Dipole, Da:	6.16
IP(EA), eV:	-9.54(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)C(F)(F)F)C2=NC(=CS2)C(=O)N3C[C@H]([C@H](C3)O)CC4=CC=NC=C4

DOS

IR

Vibrations