Geometry & MOs

Info

ID:	396502
PubChem CID:	135028595
Reduced:	BrNSO4H16C17 (1)
Stoich.:	ABCD4E16F17 (1)
Weight, g/mol:	445.231182
ΔH_f, kcal/mol:	-101.8
Dipole, Da:	4.42
IP(EA), eV:	-9.93(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (E)-2-[(2R)-4,4-diethoxy-1-nitrobutan-2-yl]-4-ethyl-3-oxonon-4-enedioate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)/N=C\2/OCC(O2)(CBr)C3=CC=CC=C3

DOS

IR

Vibrations