Geometry & MOs

Info

ID:	205779
PubChem CID:	80156353
Reduced:	N3O3C14H21 (1)
Stoich.:	A3B3C14D21 (1)
Weight, g/mol:	319.052587
ΔH_f, kcal/mol:	-94.41
Dipole, Da:	3.25
IP(EA), eV:	-8.78(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(3-fluoro-4-nitrophenyl)methylsulfonyl]butanoate

Drug info:

PubChemData

Smile

COC(=O)C1=CN=C(C=C1)CNCCN2CCOCC2

DOS

IR

Vibrations