Geometry & MOs

Info

ID:	319070
PubChem CID:	126654440
Reduced:	SN4O6C39H46 (1)
Stoich.:	AB4C6D39E46 (1)
Weight, g/mol:	236.104859
ΔH_f, kcal/mol:	-115.8
Dipole, Da:	6.66
IP(EA), eV:	-8.62(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-(3-oxobutoxy)acetate

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCC#CC#CCOC4=CC=C(C=C4)C(C)C)O

DOS

IR

Vibrations