Geometry & MOs

Info

ID:	387407
PubChem CID:	134985261
Reduced:	O2C5N5H7 (1)
Stoich.:	A2B5C5D7 (1)
Weight, g/mol:	465.170686
ΔH_f, kcal/mol:	42.5
Dipole, Da:	2.54
IP(EA), eV:	-9.77(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S)-3-[2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]phenyl]-1,5-diethyl-1,5-dihydro-2,4-benzodioxepine

Drug info:

PubChemData

Smile

COC1=NC(=N)C(C(=N1)N)N=O

DOS

IR

Vibrations