Geometry & MOs

Info

ID:	240451
PubChem CID:	93580179
Reduced:	ClNSO3C21H28 (1)
Stoich.:	ABCD3E21F28 (1)
Weight, g/mol:	491.01688
ΔH_f, kcal/mol:	-112.57
Dipole, Da:	3.2
IP(EA), eV:	-8.92(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[(5-bromofuran-2-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chloro-3-methylphenoxy)propan-2-ol

Drug info:

PubChemData

Smile

CC1=C(SC=C1)CN(C[C@H]2CCCO2)C[C@@H](COC3=CC(=C(C=C3)Cl)C)O

DOS

IR

Vibrations