Geometry & MOs

Info

ID:	398760
PubChem CID:	135035266
Reduced:	NOC10H10 (2)
Stoich.:	ABC10D10 (2)
Weight, g/mol:	350.184172
ΔH_f, kcal/mol:	-4.33
Dipole, Da:	6.8
IP(EA), eV:	-9.05(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(3E)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]-4-oxocyclohexa-1,5-dien-1-yl]propanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2CC(=O)[C@@]3(C2)CCCC(=C(C#N)C#N)C3

DOS

IR

Vibrations