Geometry & MOs

Info

ID:	240401
PubChem CID:	93578202
Reduced:	N2S2O5C27H38 (1)
Stoich.:	A2B2C5D27E38 (1)
Weight, g/mol:	433.192294
ΔH_f, kcal/mol:	-221.29
Dipole, Da:	4.21
IP(EA), eV:	-8.16(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)OC[C@@H](CNC2=C(C3=C(S2)C[C@@H](CC3)C(C)(C)C)C(=O)N[C@@H]4CCS(=O)(=O)C4)O

DOS

IR

Vibrations