Geometry & MOs

Info

ID:	45948
PubChem CID:	10519528
Reduced:	NSO5H11C15 (1)
Stoich.:	ABC5D11E15 (1)
Weight, g/mol:	317.199094
ΔH_f, kcal/mol:	-55.54
Dipole, Da:	6.3
IP(EA), eV:	-10.16(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[(2S,3S)-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]aziridin-1-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(OC2=C(S1(=O)=O)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3

DOS

IR

Vibrations