Geometry & MOs

Info

ID:	135382
PubChem CID:	51863633
Reduced:	ClN2S2O4C19H23 (1)
Stoich.:	AB2C2D4E19F23 (1)
Weight, g/mol:	361.174988
ΔH_f, kcal/mol:	-132.09
Dipole, Da:	2.49
IP(EA), eV:	-9.21(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(3-fluorophenyl)-2-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)C2=C(C=CC(=C2)C(=O)N[C@@H](C)C3=CC=CS3)Cl

DOS

IR

Vibrations