Geometry & MOs

Info

ID:	337883
PubChem CID:	127258506
Reduced:	NO3C14H19 (1)
Stoich.:	AB3C14D19 (1)
Weight, g/mol:	204.082016
ΔH_f, kcal/mol:	-102.42
Dipole, Da:	6.81
IP(EA), eV:	-8.15(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-ethylsulfanyl-3-oxopropyl) butanoate

Drug info:

PubChemData

Smile

CCCC(=O)OCC\1=CC=CC(=O)/C1=C\N(C)C

DOS

IR

Vibrations