Geometry & MOs

Info

ID:	159465
PubChem CID:	57280258
Reduced:	BrON2C30H31 (1)
Stoich.:	ABC2D30E31 (1)
Weight, g/mol:	369.070465
ΔH_f, kcal/mol:	33.09
Dipole, Da:	3.06
IP(EA), eV:	-8.32(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-3-(4-but-2-ynoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C2=C(CC3CN(CC[C@@]3(C2)C4=CC(=CC=C4)O)CCC5=CC=CC=C5)C6=C1C=CC(=C6)Br

DOS

IR

Vibrations