Geometry & MOs

Info

ID:	19794
PubChem CID:	572837
Reduced:	N3O5C23H29 (1)
Stoich.:	A3B5C23D29 (1)
Weight, g/mol:	427.210721
ΔH_f, kcal/mol:	-79.61
Dipole, Da:	5.71
IP(EA), eV:	-9.56(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-cyano-2-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e]oxazin-4-yl)methyl 4-nitrobenzoate

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C(C(C3CCCCC3O2)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C#N

DOS

IR

Vibrations