Geometry & MOs

Info

ID:	387316
PubChem CID:	134984886
Reduced:	ClNOSC31H38 (1)
Stoich.:	ABCDE31F38 (1)
Weight, g/mol:	437.204967
ΔH_f, kcal/mol:	15.85
Dipole, Da:	4.31
IP(EA), eV:	-8.56(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2S)-2-[(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroethyl]-5,5-dimethyl-3-oxooctanoate

Drug info:

PubChemData

Smile

CCCCCCCCCC[C@]1([C@H](N1C2=CC=CC=C2)C3=CC=C(C=C3)Cl)[S@](=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations