Geometry & MOs

Info

ID:	402023
PubChem CID:	135053897
Reduced:	NSO2C25H29 (1)
Stoich.:	ABC2D25E29 (1)
Weight, g/mol:	270.065887
ΔH_f, kcal/mol:	-39.04
Dipole, Da:	4.55
IP(EA), eV:	-8.94(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-oxobutanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@H](C2)C(=C4CCCCC4)[C@H]3C5=CC=CC=C5

DOS

IR

Vibrations